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Showing NP-Card for (2-nitroprop-2-en-1-yl)cyclohexane (NP0166844)

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Record Information
Version2.0
Created at2022-09-03 02:17:20 UTC
Updated at2022-09-03 02:17:20 UTC
NP-MRD IDNP0166844
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2-nitroprop-2-en-1-yl)cyclohexane
Description(2-Nitroprop-2-en-1-yl)cyclohexane belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon. (2-nitroprop-2-en-1-yl)cyclohexane is found in Chrysanthemum indicum. Based on a literature review very few articles have been published on (2-nitroprop-2-en-1-yl)cyclohexane.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0166844 ((2-nitroprop-2-en-1-yl)cyclohexane)


  Mrv1652309032204172D          

 12 12  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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    0.0000    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
    0.0000    3.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
Download

3D MOL for NP0166844 ((2-nitroprop-2-en-1-yl)cyclohexane)

     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.0135    0.9358    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363    0.2313   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767    0.8096   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222   -0.0322   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -0.1430    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -0.1418    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -0.7962    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   -0.1916   -1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    0.6072   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -1.0437   -0.3121 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.7974   -1.9852    0.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -1.2406   -1.4539 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.8691    0.5384    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    1.9318    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    1.8354   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    0.9206   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735   -1.0527   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211    0.7433    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088   -1.0260    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   -0.7619    2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991    0.8782    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945   -1.8852    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6469   -0.7526    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    0.4344   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -1.0418   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    1.6389   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    0.5897   -2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0
 10 11  2  0
 10  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  4  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
M  CHG  2  10   1  12  -1
M  END
Download

3D SDF for NP0166844 ((2-nitroprop-2-en-1-yl)cyclohexane)


  Mrv1652309032204172D          

 12 12  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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    0.0000    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
    0.0000    3.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  CHG  2  10   1  12  -1
M  END
> <DATABASE_ID>
NP0166844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-][N+](=O)C(=C)CC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h9H,1-7H2

> <INCHI_KEY>
DXHNHQIKLTZOQX-UHFFFAOYSA-N

> <FORMULA>
C9H15NO2

> <MOLECULAR_WEIGHT>
169.224

> <EXACT_MASS>
169.110278727

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.33423158664585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-nitroprop-2-en-1-yl)cyclohexane

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.729938668333333

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
43.14

> <JCHEM_REFRACTIVITY>
46.7691

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-nitroprop-2-en-1-yl)cyclohexane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0166844 ((2-nitroprop-2-en-1-yl)cyclohexane)

Download
PDB for NP0166844 ((2-nitroprop-2-en-1-yl)cyclohexane)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0166844 ((2-nitroprop-2-en-1-yl)cyclohexane)
Download
SMILES for NP0166844 ((2-nitroprop-2-en-1-yl)cyclohexane)
[O-][N+](=O)C(=C)CC1CCCCC1
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INCHI for NP0166844 ((2-nitroprop-2-en-1-yl)cyclohexane)
InChI=1S/C9H15NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h9H,1-7H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H15NO2
Average Mass169.2240 Da
Monoisotopic Mass169.11028 Da
IUPAC Name(2-nitroprop-2-en-1-yl)cyclohexane
Traditional Name(2-nitroprop-2-en-1-yl)cyclohexane
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C(=C)CC1CCCCC1
InChI Identifier
InChI=1S/C9H15NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h9H,1-7H2
InChI KeyDXHNHQIKLTZOQX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chrysanthemum indicumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c-nitro compounds. C-nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
KingdomOrganic compounds  
Super ClassOrganic 1,3-dipolar compounds  
ClassAllyl-type 1,3-dipolar organic compounds  
Sub ClassOrganic nitro compounds  
Direct ParentC-nitro compounds  
Alternative Parents
Substituents
  • C-nitro compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic oxoazanium
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.91ALOGPS
logP2.73ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.77 m³·mol⁻¹ChemAxon
Polarizability18.33 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID484962  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound557866  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]