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Showing NP-Card for n-benzoylcarboximidic acid (NP0238285)

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Record Information
Version2.0
Created at2022-09-06 21:39:17 UTC
Updated at2022-09-06 21:39:17 UTC
NP-MRD IDNP0238285
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-benzoylcarboximidic acid
DescriptionN-Formylbenzamide belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. n-benzoylcarboximidic acid is found in Oxytropis falcata. N-Formylbenzamide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0238285 (n-benzoylcarboximidic acid)


  Mrv1533004251505392D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   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
    1.4289    2.4750    0.0000 O   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
  1  2  2  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
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3D MOL for NP0238285 (n-benzoylcarboximidic acid)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.6046    0.7158   -0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501   -0.0735   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881    0.3065   -0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   -0.6228   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -1.7926   -0.5741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -0.2581   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -1.1896   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964   -0.8980   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    0.3724    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    1.3253    0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    1.0042    0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -1.0912   -0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    1.2876    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -2.2000   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2787   -1.6220   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    0.6253    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951    2.3264    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481    1.7841    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  2 12  1  0
  3 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
M  END
Download

3D SDF for NP0238285 (n-benzoylcarboximidic acid)


  Mrv1533004251505392D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   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
    1.4289    2.4750    0.0000 O   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
  1  2  2  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=CNC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-6H,(H,9,10,11)

> <INCHI_KEY>
QHUSAWABXWPYLB-UHFFFAOYSA-N

> <FORMULA>
C8H7NO2

> <MOLECULAR_WEIGHT>
149.149

> <EXACT_MASS>
149.047678469

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.635142159225929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-formylbenzamide

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.7637957080000001

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.584464712057779

> <JCHEM_PKA_STRONGEST_BASIC>
-6.176427542919934

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
40.2118

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-formylbenzamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0238285 (n-benzoylcarboximidic acid)

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PDB for NP0238285 (n-benzoylcarboximidic acid)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+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                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0238285 (n-benzoylcarboximidic acid)
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SMILES for NP0238285 (n-benzoylcarboximidic acid)
O=CNC(=O)C1=CC=CC=C1
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INCHI for NP0238285 (n-benzoylcarboximidic acid)
InChI=1S/C8H7NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-6H,(H,9,10,11)
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H7NO2
Average Mass149.1490 Da
Monoisotopic Mass149.04768 Da
IUPAC NameN-formylbenzamide
Traditional NameN-formylbenzamide
CAS Registry NumberNot Available
SMILES
O=CNC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H7NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-6H,(H,9,10,11)
InChI KeyQHUSAWABXWPYLB-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
Oxytropis falcataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentBenzoic acids and derivatives  
Alternative Parents
Substituents
  • Benzoic acid or derivatives
    • 

  • Benzoyl
    • 

  • Carboxylic acid imide, n-unsubstituted
    • 

  • Dicarboximide
    • 

  • Carboxylic acid imide
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • 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
logP0.3ALOGPS
logP0.76ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)8.58ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.21 m³·mol⁻¹ChemAxon
Polarizability14.64 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151196  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]