NP-MRD: Showing NP-Card for 3-Nitrofluoranthene (NP0002900)

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Record Information

Version

2.0

Created at

2020-11-23 19:43:10 UTC

Updated at

2021-08-12 19:52:28 UTC

NP-MRD ID

NP0002900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Nitrofluoranthene

Provided By

BMRB

Description

3-Nitrofluoranthene was first documented in 2020 (PMID: 32353732). Based on a literature review a small amount of articles have been published on 3-nitrofluoranthene (PMID: 34058590) (PMID: 34032062) (PMID: 33857676).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.0623    0.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397   -0.9519    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.1167   -2.2349    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8400   -0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174   -2.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    2.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -3.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -3.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    3.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    4.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    1.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    2.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7811    0.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052   -1.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -3.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  4  1  0
 19 14  1  0
 19  7  1  0
 13  8  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  CHG  2   2   1   3  -1
M  END

NP0002900
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.7299   -0.5719   -0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -1.3691   -0.2474 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.4448   -2.5515    0.3007 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.5211   -1.2507   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -2.3711   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -2.2393   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -1.0178   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    0.0730   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    1.2199    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    2.3962    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    2.3726    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    1.1657    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -0.0283   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    0.9010    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6508    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721    1.0008    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -0.3701    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -1.0998   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -0.4912   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -3.3508   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -3.0936   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    3.3470    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    3.2621    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    1.1746    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    2.7139    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    1.5684    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184   -0.8534    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -2.1875   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  4  1  0
 19 14  1  0
 19  7  1  0
 13  8  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  CHG  2   2   1   3  -1
M  END


     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.0623    0.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397   -0.9519    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.1167   -2.2349    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8400   -0.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174   -2.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1593   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    2.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8208    0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984    0.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2104   -1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944   -3.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -3.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6577    3.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    4.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    1.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    2.7926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7811    0.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4052   -1.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -3.1601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  4  1  0
 19 14  1  0
 19  7  1  0
 13  8  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
NP0002900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=N(=O)C1=CC=C2C3=CC=CC=C3C3=C2C1=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H

> <INCHI_KEY>
PIHGQKMEAMSUNA-UHFFFAOYSA-N

> <FORMULA>
C16H9NO2

> <MOLECULAR_WEIGHT>
247.253

> <EXACT_MASS>
247.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.726976874769267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-nitrofluoranthene

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.22391167

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
74.04729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitrofluoranthene

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002900
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.7299   -0.5719   -0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -1.3691   -0.2474 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.4448   -2.5515    0.3007 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.5211   -1.2507   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -2.3711   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -2.2393   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -1.0178   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    0.0730   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    1.2199    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    2.3962    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    2.3726    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    1.1657    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -0.0283   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    0.9010    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6508    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721    1.0008    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -0.3701    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -1.0998   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -0.4912   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -3.3508   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -3.0936   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    3.3470    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    3.2621    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    1.1746    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    2.7139    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    1.5684    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184   -0.8534    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -2.1875   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  4  1  0
 19 14  1  0
 19  7  1  0
 13  8  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  CHG  2   2   1   3  -1
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       5.903   1.902   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.379   3.367   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.710   1.902   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.397   1.582   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.349   4.511   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.796   1.582   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.186   3.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.436   6.628   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.029   7.254   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.367   2.726   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.842   4.191   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.827   2.726   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.597   5.096   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.156   4.511   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.217   6.349   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.351   4.191   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.601   7.025   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -2.878   6.165   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.707   8.561   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    6    7                                                       
CONECT    4    1   10                                                       
CONECT    5    2   11                                                       
CONECT    6    3   12                                                       
CONECT    7    3   14                                                       
CONECT    8    9   13                                                       
CONECT    9    8   15                                                       
CONECT   10    4   11   12                                                  
CONECT   11    5   10   13                                                  
CONECT   12    6   10   16                                                  
CONECT   13    8   11   16                                                  
CONECT   14    7   15   16                                                  
CONECT   15    9   14   17                                                  
CONECT   16   12   13   14                                                  
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   44    0
END

COMPND    NP0002900
HETATM    1  O1  UNL     1      -4.730  -0.572  -0.724  1.00  0.00           O  
HETATM    2  N1  UNL     1      -3.919  -1.369  -0.247  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -4.445  -2.552   0.301  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -2.521  -1.251  -0.206  1.00  0.00           C  
HETATM    5  C2  UNL     1      -1.685  -2.371  -0.315  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.307  -2.239  -0.270  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.307  -1.018  -0.118  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.527   0.073  -0.012  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.199   1.220   0.136  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.520   2.396   0.257  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.898   2.373   0.225  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.591   1.166   0.071  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.898  -0.028  -0.054  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.622   0.901   0.132  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.771   1.651   0.244  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.972   1.001   0.198  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.053  -0.370   0.043  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.883  -1.100  -0.068  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.664  -0.491  -0.027  1.00  0.00           C  
HETATM   20  H1  UNL     1      -2.146  -3.351  -0.435  1.00  0.00           H  
HETATM   21  H2  UNL     1       0.343  -3.094  -0.352  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.015   3.347   0.379  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.498   3.262   0.317  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.650   1.175   0.056  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.727   2.714   0.366  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.896   1.568   0.286  1.00  0.00           H  
HETATM   27  H8  UNL     1       5.018  -0.853   0.011  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.893  -2.188  -0.193  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   13
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8   19
CONECT    8    9    9   13
CONECT    9   10   14
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   14   15   15   19
CONECT   15   16   25
CONECT   16   17   17   26
CONECT   17   18   27
CONECT   18   19   19   28
END

NP0002900
     RDKit          3D

28 31  0  0  0  0  0  0  0  0999 V2000
   -4.7299   -0.5719   -0.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9188   -1.3691   -0.2474 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.4448   -2.5515    0.3007 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.5211   -1.2507   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -2.3711   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -2.2393   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -1.0178   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    0.0730   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    1.2199    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    2.3962    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    2.3726    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    1.1657    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -0.0283   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    0.9010    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712    1.6508    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721    1.0008    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -0.3701    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831   -1.0998   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637   -0.4912   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -3.3508   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -3.0936   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    3.3470    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    3.2621    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    1.1746    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    2.7139    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    1.5684    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184   -0.8534    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -2.1875   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13  4  1  0
 19 14  1  0
 19  7  1  0
 13  8  1  0
  5 20  1  0
  6 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  CHG  2   2   1   3  -1
M  END

View in JSmol

Synonyms

Value	Source
3-nitro-Fluoranthene	ChEMBL

Chemical Formula

C₁₆H₉NO₂

Average Mass

247.2530 Da

Monoisotopic Mass

247.06333 Da

IUPAC Name

3-nitrofluoranthene

Traditional Name

3-nitrofluoranthene

CAS Registry Number

Not Available

SMILES

O=N(=O)C1=CC=C2C3=CC=CC=C3C3=C2C1=CC=C3

InChI Identifier

InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H

InChI Key

PIHGQKMEAMSUNA-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

1-nitronaphthalene
Nitroaromatic compound
Organic nitro compound
C-nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

nitronaphthalene (CHEBI:34345 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.5	ALOGPS
logP	4.22	ChemAxon
logS	-5.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	74.05 m³·mol⁻¹	ChemAxon
Polarizability	25.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

12885

KEGG Compound ID

C14406

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Saber AN, Zhang H, Islam A, Yang M: Occurrence, fates, and carcinogenic risks of substituted polycyclic aromatic hydrocarbons in two coking wastewater treatment systems. Sci Total Environ. 2021 Oct 1;789:147808. doi: 10.1016/j.scitotenv.2021.147808. Epub 2021 May 17. [PubMed:34058590 ]
Fu YY, Wen HZ, Wang XH, Yu NY, Li B, Wei S: [Pollution Characteristics and Risk Assessment of Nitro Polycyclic Aromatic Hydrocarbons in PM2.5 of Nanjing, China]. Huan Jing Ke Xue. 2021 Jun 8;42(6):2626-2633. doi: 10.13227/j.hjkx.202009238. [PubMed:34032062 ]
Manousi N, Deliyanni EA, Rosenberg E, Zachariadis GA: Ultrasound-assisted magnetic solid-phase extraction of polycyclic aromatic hydrocarbons and nitrated polycyclic aromatic hydrocarbons from water samples with a magnetic polyaniline modified graphene oxide nanocomposite. J Chromatogr A. 2021 May 24;1645:462104. doi: 10.1016/j.chroma.2021.462104. Epub 2021 Mar 26. [PubMed:33857676 ]
Ning X, Wang Y, Zhu N, Li G, Sang N: Risk assessment of the lipid metabolism-disrupting effects of nitro-PAHs. J Hazard Mater. 2020 Sep 5;396:122611. doi: 10.1016/j.jhazmat.2020.122611. Epub 2020 Apr 6. [PubMed:32353732 ]

Showing NP-Card for 3-Nitrofluoranthene (NP0002900)

MOL for NP0002900 (3-Nitrofluoranthene)

3D MOL for NP0002900 (3-Nitrofluoranthene)

3D SDF for NP0002900 (3-Nitrofluoranthene)

3D-SDF for NP0002900 (3-Nitrofluoranthene)

PDB for NP0002900 (3-Nitrofluoranthene)

3D PDB for NP0002900 (3-Nitrofluoranthene)

SMILES for NP0002900 (3-Nitrofluoranthene)

INCHI for NP0002900 (3-Nitrofluoranthene)

Structure for NP0002900 (3-Nitrofluoranthene)

3D Structure for NP0002900 (3-Nitrofluoranthene)