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Showing NP-Card for 2-aminobenzenecarboximidic acid (NP0330914)

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Record Information
Version2.0
Created at2022-09-12 16:43:43 UTC
Updated at2022-09-12 16:43:43 UTC
NP-MRD IDNP0330914
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-aminobenzenecarboximidic acid
Description2-Aminobenzamide, also known as 2-carbamoylaniline or anthranilamide, belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring. 2-Aminobenzamide is a moderately basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0330914 (2-aminobenzenecarboximidic acid)


  Mrv1652304272018442D          

 10 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
Download

3D MOL for NP0330914 (2-aminobenzenecarboximidic acid)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.1383   -2.3475    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -1.3818    0.6392 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061   -0.3150    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    0.9011    0.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713   -0.3100    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   -1.4765    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -1.4778   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -0.2990   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    0.8764   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    0.8726   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152    2.0881    0.0149 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519    1.0782   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -2.4232    0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -2.4046   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595   -0.2860   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    1.8065   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445    2.7817    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0730    2.3168   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  5 10  1  0
 11 17  1  0
 11 18  1  0
  9 16  1  0
  8 15  1  0
  7 14  1  0
  6 13  1  0
  4 12  1  0
  2  1  1  0
M  END
Download

3D SDF for NP0330914 (2-aminobenzenecarboximidic acid)


  Mrv1652304272018442D          

 10 10  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC1=CC=CC=C1C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)

> <INCHI_KEY>
PXBFMLJZNCDSMP-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O

> <MOLECULAR_WEIGHT>
136.1512

> <EXACT_MASS>
136.063662888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.701934791196665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminobenzamide

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
0.6449601563333334

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.959618112956406

> <JCHEM_PKA_STRONGEST_BASIC>
2.819450155260859

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
39.836800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzamide, 2-amino-

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0330914 (2-aminobenzenecarboximidic acid)

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PDB for NP0330914 (2-aminobenzenecarboximidic acid)
HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.080   0.000   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -0.770   4.001   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -3.080   2.667   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5    9   10                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0330914 (2-aminobenzenecarboximidic acid)
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SMILES for NP0330914 (2-aminobenzenecarboximidic acid)
NC1=CC=CC=C1C(O)=N
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INCHI for NP0330914 (2-aminobenzenecarboximidic acid)
InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
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View in JSmol
Synonyms
ValueSource
2-Amino-benzamideanthranilamideHMDB
2-Amino-benzamideHMDB
2-CarbamoylanilineHMDB
2-Carbamoylaniline, anthranilimidic acidHMDB
AminobenzamideHMDB
AnthranilamideHMDB
Anthranilic acid amideHMDB
Anthranilimidic acidHMDB
Benzoic acid, 2-amino-, amideHMDB
O-Amino-benzamideHMDB
O-AminobenzamideHMDB
Ortho-aminobenzamideHMDB
2-Aminobenzene-1-carboximidateGenerator
2-AminobenzamideMeSH
Chemical FormulaC7H8N2O
Average Mass136.1512 Da
Monoisotopic Mass136.06366 Da
IUPAC Name2-aminobenzamide
Traditional Namebenzamide, 2-amino-
CAS Registry NumberNot Available
SMILES
NC1=CC=CC=C1C(O)=N
InChI Identifier
InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
InChI KeyPXBFMLJZNCDSMP-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthranilamides. These are aromatic compound containing a benzene carboxamide moiety that carries an amine group at the 2-position of the benzene ring.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentAnthranilamides  
Alternative Parents
Substituents
  • Anthranilamide
    • 

  • Aminobenzamide
    • 

  • Aminobenzoic acid or derivatives
    • 

  • 2-aminobenzamide
    • 

  • Benzoyl
    • 

  • Aniline or substituted anilines
    • 

  • Vinylogous amide
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Primary carboxylic acid amide
    • 

  • Carboxylic acid derivative
    • 

  • Amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen 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
logP-0.3ALOGPS
logP0.64ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)14.96ChemAxon
pKa (Strongest Basic)2.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.11 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.84 m³·mol⁻¹ChemAxon
Polarizability13.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033947  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012155  
KNApSAcK IDNot Available
Chemspider ID10298355  
KEGG Compound IDC17512  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6942  
PDB ID2AE  
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]