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Showing NP-Card for 4-nitrosobenzoic acid (NP0265400)

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Record Information
Version2.0
Created at2022-09-08 09:21:52 UTC
Updated at2022-09-08 09:21:52 UTC
NP-MRD IDNP0265400
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-nitrosobenzoic acid
Description4-Nitrosobenzoic acid, also known as 4-nitrosobenzoate or PNOBA, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. 4-nitrosobenzoic acid is found in Streptomyces thioluteus. Based on a literature review very few articles have been published on 4-Nitrosobenzoic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0265400 (4-nitrosobenzoic acid)


  Mrv1652309082211212D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
Download

3D MOL for NP0265400 (4-nitrosobenzoic acid)

     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.8995    1.1753   -0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740    0.1227   -0.3265 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    0.0155   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068    1.0807    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    0.9534    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -0.2638    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -0.3464    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126   -1.4347    0.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900    0.7398    0.6895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -1.3176   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -1.2037   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    2.0315    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487    1.8115    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160    0.9487    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464   -2.2705   -0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -2.0424   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3 11  1  0
 11 10  2  0
  3  2  1  0
  2  1  2  0
 10  6  1  0
  9 14  1  0
  5 13  1  0
  4 12  1  0
 11 16  1  0
 10 15  1  0
M  END
Download

3D SDF for NP0265400 (4-nitrosobenzoic acid)


  Mrv1652309082211212D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265400

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=CC=C(C=C1)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-4H,(H,9,10)

> <INCHI_KEY>
CYTWMXYLKADNKE-UHFFFAOYSA-N

> <FORMULA>
C7H5NO3

> <MOLECULAR_WEIGHT>
151.121

> <EXACT_MASS>
151.026943025

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.543653008539836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrosobenzoic acid

> <JCHEM_LOGP>
1.7085367876666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7494511836251703

> <JCHEM_PKA_STRONGEST_BASIC>
0.6807827555094406

> <JCHEM_POLAR_SURFACE_AREA>
66.72999999999999

> <JCHEM_REFRACTIVITY>
38.8876

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrosobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0265400 (4-nitrosobenzoic acid)

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PDB for NP0265400 (4-nitrosobenzoic acid)
HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10    3                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0265400 (4-nitrosobenzoic acid)
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SMILES for NP0265400 (4-nitrosobenzoic acid)
OC(=O)C1=CC=C(C=C1)N=O
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INCHI for NP0265400 (4-nitrosobenzoic acid)
InChI=1S/C7H5NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-4H,(H,9,10)
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View in JSmol
Synonyms
ValueSource
4-NitrosobenzoateGenerator
p-Nitrosobenzoic acidMeSH
PNOBAMeSH
Chemical FormulaC7H5NO3
Average Mass151.1210 Da
Monoisotopic Mass151.02694 Da
IUPAC Name4-nitrosobenzoic acid
Traditional Name4-nitrosobenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=C(C=C1)N=O
InChI Identifier
InChI=1S/C7H5NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-4H,(H,9,10)
InChI KeyCYTWMXYLKADNKE-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
Streptomyces thioluteusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentBenzoic acids  
Alternative Parents
Substituents
  • Benzoic acid
    • 

  • Benzoyl
    • 

  • Organic nitroso compound
    • 

  • C-nitroso compound
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Organic 1,3-dipolar compound
    • 

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

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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
logP1.71ChemAxon
pKa (Strongest Acidic)3.75ChemAxon
pKa (Strongest Basic)0.68ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.73 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.89 m³·mol⁻¹ChemAxon
Polarizability13.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID132904  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound150790  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]