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Showing NP-Card for 1-Nitroheptane (NP0136240)

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Record Information
Version2.0
Created at2022-05-12 15:09:25 UTC
Updated at2022-05-12 15:09:25 UTC
NP-MRD IDNP0136240
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Nitroheptane
Description1-Nitroheptane belongs to the class of organic compounds known as organic nitro compounds. Organic nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which may be attached to carbon, nitrogen (as in nitramines), or oxygen (as in nitrates), among other elements (in the absence of specification, C-nitro compounds are usually implied). 1-Nitroheptane is a very weakly acidic compound (based on its pKa). 1-Nitroheptane was first documented in 1985 (PMID: 17340535). 1-Nitroheptane is used for the synthesis of dihydrojasmone (PMID 17340535 ).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0136240 (1-Nitroheptane)


  Mrv1652304062013012D          

 10  9  0  0  0  0            999 V2000
    1.6504    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2228    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3662    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  1   3   1
M  END
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3D MOL for NP0136240 (1-Nitroheptane)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.4231    0.3016    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5656   -0.8134    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.3121   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    0.5143    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    1.0208   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -0.0420   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -0.9785    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532   -0.2639    1.1122 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.6570   -0.2437    2.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0737    0.4239    0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    0.1948    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0934    1.3032    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    0.1979    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696   -1.3890   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639   -1.5332    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -1.2195   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506    0.2181   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -0.0187    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    1.4178    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    1.7120    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    1.6220   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    0.4721   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -0.6086   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -1.5647    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -1.7087   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952    1.2977    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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 10  1  0
  8  9  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
 10 26  1  0
M  CHG  1   8   1
M  END
Download

3D SDF for NP0136240 (1-Nitroheptane)


  Mrv1652304062013012D          

 10  9  0  0  0  0            999 V2000
    1.6504    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    0.2063    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2228    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3662    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
NP0136240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC[N+](O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16NO2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/q+1

> <INCHI_KEY>
FVLWFQZJXWIROM-UHFFFAOYSA-N

> <FORMULA>
C7H16NO2

> <MOLECULAR_WEIGHT>
146.2074

> <EXACT_MASS>
146.118103761

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.008621795526288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptyl(hydroxy)oxoazanium

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.18627380786158754

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.454846175826134

> <JCHEM_POLAR_SURFACE_AREA>
40.309999999999995

> <JCHEM_REFRACTIVITY>
40.381699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptyl(hydroxy)oxoazanium

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0136240 (1-Nitroheptane)

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PDB for NP0136240 (1-Nitroheptane)
HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  O   UNK     0       3.081   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.414  -1.155   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       4.414   0.385   0.000  0.00  0.00           N+1
HETATM    4  C   UNK     0       9.749   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.415   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.083   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.082   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.417   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.748   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.750   1.155   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    9                                                  
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    3    7                                                       
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0136240 (1-Nitroheptane)
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SMILES for NP0136240 (1-Nitroheptane)
CCCCCCC[N+](O)=O
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INCHI for NP0136240 (1-Nitroheptane)
InChI=1S/C7H16NO2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/q+1
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H16NO2
Average Mass146.2074 Da
Monoisotopic Mass146.11810 Da
IUPAC Nameheptyl(hydroxy)oxoazanium
Traditional Nameheptyl(hydroxy)oxoazanium
CAS Registry NumberNot Available
SMILES
CCCCCCC[N+](O)=O
InChI Identifier
InChI=1S/C7H16NO2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/q+1
InChI KeyFVLWFQZJXWIROM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic nitro compounds. Organic nitro compounds are compounds having the nitro group, -NO2 (free valence on nitrogen), which may be attached to carbon, nitrogen (as in nitramines), or oxygen (as in nitrates), among other elements (in the absence of specification, C-nitro compounds are usually implied).
KingdomOrganic compounds  
Super ClassOrganic 1,3-dipolar compounds  
ClassAllyl-type 1,3-dipolar organic compounds  
Sub ClassOrganic nitro compounds  
Direct ParentOrganic nitro compounds  
Alternative Parents
Substituents
  • Organic nitro compound
    • 

  • N-organohydroxylamine
    • 

  • Organic oxoazanium
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Organic cation
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP0.5ALOGPS
logP0.19ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.31 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity40.38 m³·mol⁻¹ChemAxon
Polarizability17.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013811  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID89173  
Good Scents IDNot Available
References
General References
  1. Nakashita Y, Hesse M: Conversion of nitroheptane to dihydrojasmone. Planta Med. 1985 Aug;51(4):349-50. doi: 10.1055/s-2007-969513. [PubMed:17340535  ]