NP-MRD: Showing NP-Card for 4-amino-2,6-dinitrotoluene (NP0339840)

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Record Information

Version

2.0

Created at

2024-09-11 23:48:15 UTC

Updated at

2024-09-11 23:48:15 UTC

NP-MRD ID

NP0339840

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-amino-2,6-dinitrotoluene

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1533005141521402D          

 14 14  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 11  2  0  0  0  0
M  CHG  5   4   1   6  -1   9   1  12   1  13  -1
M  RAD  1   9   2
M  END
> <DATABASE_ID>
NP0339840

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C=C([N+])C=C1[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,1H3/q+1

> <INCHI_KEY>
UFCYVGALWWIAJC-UHFFFAOYSA-N

> <FORMULA>
C7H5N3O4

> <MOLECULAR_WEIGHT>
195.133

> <EXACT_MASS>
195.027457073

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.29068379966032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-methyl-3,5-dinitrophenyl)azaniumyl

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
0.5336026571240546

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.873315249050599

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.853949529833601

> <JCHEM_PKA_STRONGEST_BASIC>
-9.693404705874237

> <JCHEM_POLAR_SURFACE_AREA>
109.34

> <JCHEM_REFRACTIVITY>
56.27140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-methyl-3,5-dinitrophenyl)ammonio

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+1
HETATM    5  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O-1
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+1
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+1
HETATM   13  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12    2                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇H₅N₃O₄

Average Mass

195.1330 Da

Monoisotopic Mass

195.02746 Da

IUPAC Name

(4-methyl-3,5-dinitrophenyl)azaniumyl

Traditional Name

(4-methyl-3,5-dinitrophenyl)ammonio

CAS Registry Number

Not Available

SMILES

CC1=C(C=C([N+])C=C1[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C7H5N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,1H3/q+1

InChI Key

UFCYVGALWWIAJC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Dinitrotoluenes

Alternative Parents

Substituents

Dinitrotoluene
Nitrobenzene
Nitroaromatic compound
Organic nitro compound
C-nitro compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	-0.89	ALOGPS
logP	0.53	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	109.34 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.27 m³·mol⁻¹	ChemAxon
Polarizability	16.29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

FDB030482

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

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

Not Available

Showing NP-Card for 4-amino-2,6-dinitrotoluene (NP0339840)

MOL for NP0339840 (4-amino-2,6-dinitrotoluene)

3D MOL for NP0339840 (4-amino-2,6-dinitrotoluene)

3D SDF for NP0339840 (4-amino-2,6-dinitrotoluene)

3D-SDF for NP0339840 (4-amino-2,6-dinitrotoluene)

PDB for NP0339840 (4-amino-2,6-dinitrotoluene)

3D PDB for NP0339840 (4-amino-2,6-dinitrotoluene)

SMILES for NP0339840 (4-amino-2,6-dinitrotoluene)

INCHI for NP0339840 (4-amino-2,6-dinitrotoluene)

Structure for NP0339840 (4-amino-2,6-dinitrotoluene)

3D Structure for NP0339840 (4-amino-2,6-dinitrotoluene)