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Showing NP-Card for 2-[(3-oxobutan-2-ylidene)amino]benzoic acid (NP0217714)

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Record Information
Version2.0
Created at2022-09-05 18:09:19 UTC
Updated at2022-09-05 18:09:19 UTC
NP-MRD IDNP0217714
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-[(3-oxobutan-2-ylidene)amino]benzoic acid
Description2-[(3-Oxobutan-2-ylidene)amino]benzoic acid 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. 2-[(3-oxobutan-2-ylidene)amino]benzoic acid is found in Penicillium paneum. Based on a literature review very few articles have been published on 2-[(3-oxobutan-2-ylidene)amino]benzoic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0217714 (2-[(3-oxobutan-2-ylidene)amino]benzoic acid)


  Mrv1652309052220092D          

 15 15  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   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
    0.0000    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
Download

3D MOL for NP0217714 (2-[(3-oxobutan-2-ylidene)amino]benzoic acid)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.3901   -1.1459    0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816   -0.1801   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    0.2228   -1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    0.3148   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    1.2804   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -0.1181    0.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    0.2729    0.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    1.6119    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757    2.0641    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866    1.1296    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -0.2128    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875   -0.6666    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -2.0881    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839   -2.4776    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226   -2.9809    0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0921   -1.9145    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -0.6158    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329   -1.6984    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996    2.3031   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    1.2908   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    0.9823   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    2.3816    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    3.1451    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080    1.4671    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -0.9187    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404   -3.4490   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 15  1  0
 13 14  2  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 15 26  1  0
M  END
Download

3D SDF for NP0217714 (2-[(3-oxobutan-2-ylidene)amino]benzoic acid)


  Mrv1652309052220092D          

 15 15  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   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
    0.0000    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217714

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO3/c1-7(8(2)13)12-10-6-4-3-5-9(10)11(14)15/h3-6H,1-2H3,(H,14,15)

> <INCHI_KEY>
LKQYQOBUTXPJCC-UHFFFAOYSA-N

> <FORMULA>
C11H11NO3

> <MOLECULAR_WEIGHT>
205.213

> <EXACT_MASS>
205.073893218

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.699102605160835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3-oxobutan-2-ylidene)amino]benzoic acid

> <JCHEM_LOGP>
2.2148409520000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.56472691979422

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.913027079841652

> <JCHEM_PKA_STRONGEST_BASIC>
-1.518744544504813

> <JCHEM_POLAR_SURFACE_AREA>
66.73

> <JCHEM_REFRACTIVITY>
57.54260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-oxobutan-2-ylidene)amino]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0217714 (2-[(3-oxobutan-2-ylidene)amino]benzoic acid)

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PDB for NP0217714 (2-[(3-oxobutan-2-ylidene)amino]benzoic acid)
HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0217714 (2-[(3-oxobutan-2-ylidene)amino]benzoic acid)
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SMILES for NP0217714 (2-[(3-oxobutan-2-ylidene)amino]benzoic acid)
CC(=O)C(C)=NC1=CC=CC=C1C(O)=O
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INCHI for NP0217714 (2-[(3-oxobutan-2-ylidene)amino]benzoic acid)
InChI=1S/C11H11NO3/c1-7(8(2)13)12-10-6-4-3-5-9(10)11(14)15/h3-6H,1-2H3,(H,14,15)
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View in JSmol
Synonyms
ValueSource
2-[(3-Oxobutan-2-ylidene)amino]benzoateGenerator
Chemical FormulaC11H11NO3
Average Mass205.2130 Da
Monoisotopic Mass205.07389 Da
IUPAC Name2-[(3-oxobutan-2-ylidene)amino]benzoic acid
Traditional Name2-[(3-oxobutan-2-ylidene)amino]benzoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)C(C)=NC1=CC=CC=C1C(O)=O
InChI Identifier
InChI=1S/C11H11NO3/c1-7(8(2)13)12-10-6-4-3-5-9(10)11(14)15/h3-6H,1-2H3,(H,14,15)
InChI KeyLKQYQOBUTXPJCC-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
Penicillium paneumLOTUS 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
    • 

  • Secondary ketimine
    • 

  • Azomethine
    • 

  • Ketone
    • 

  • Ketimine
    • 

  • Organic 1,3-dipolar compound
    • 

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

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • 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
logP2.21ChemAxon
pKa (Strongest Acidic)3.91ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.73 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.54 m³·mol⁻¹ChemAxon
Polarizability20.7 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 ID60803612  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129990456  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]