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Showing NP-Card for Nicotinamide N-oxide (NP0087006)

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Record Information
Version2.0
Created at2022-05-11 16:37:09 UTC
Updated at2022-05-11 16:37:09 UTC
NP-MRD IDNP0087006
Secondary Accession NumbersNone
Natural Product Identification
Common NameNicotinamide N-oxide
DescriptionNicotinamide N-oxide, also known as 1-oxide-nicotinamide, belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. Nicotinamide N-oxide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0087006 (Nicotinamide N-oxide)


  Mrv0541 02231219352D          

 10 10  0  0  0  0            999 V2000
   21.6792  -14.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227  -16.1704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.3937  -12.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227  -15.3454    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.3937  -13.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1083  -14.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1083  -14.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5372  -14.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227  -13.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5372  -14.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
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3D MOL for NP0087006 (Nicotinamide N-oxide)

     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.6726   -0.8340    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    0.3498   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    1.4208   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391    0.2789   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    1.4083   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    1.3132   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044    0.0842    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -1.0165    0.1672 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.1820   -2.2267    0.3475 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2025   -0.9250    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -1.4333   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -1.1551    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738    2.3448   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    2.2244   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996    0.0075    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888   -1.8411    0.2501 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 10  2  0
 10  8  1  0
  8  9  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  1 11  1  0
  1 12  1  0
 10 16  1  0
  7 15  1  0
  6 14  1  0
  5 13  1  0
M  CHG  2   8   1   9  -1
M  END
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3D SDF for NP0087006 (Nicotinamide N-oxide)


  Mrv0541 02231219352D          

 10 10  0  0  0  0            999 V2000
   21.6792  -14.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227  -16.1704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.3937  -12.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227  -15.3454    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.3937  -13.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1083  -14.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1083  -14.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5372  -14.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227  -13.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5372  -14.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
NP0087006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)C1=C[N+]([O-])=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)

> <INCHI_KEY>
USSFUVKEHXDAPM-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O2

> <MOLECULAR_WEIGHT>
138.124

> <EXACT_MASS>
138.042927446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.65865579985757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoylpyridin-1-ium-1-olate

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-1.653943244333333

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.763093752765897

> <JCHEM_PKA_STRONGEST_BASIC>
-0.00754225360348848

> <JCHEM_POLAR_SURFACE_AREA>
68.55

> <JCHEM_REFRACTIVITY>
36.669

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-pyridinecarboxamide, 1-oxide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0087006 (Nicotinamide N-oxide)

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PDB for NP0087006 (Nicotinamide N-oxide)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      40.468 -26.335   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      44.469 -30.185   0.000  0.00  0.00           O-1
HETATM    3  N   UNK     0      41.802 -24.025   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      44.469 -28.645   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0      41.802 -25.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.135 -26.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      43.135 -27.875   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      45.803 -27.875   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      44.469 -25.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.803 -26.335   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    4                                                            
CONECT    3    5                                                            
CONECT    4    2    7    8                                                  
CONECT    5    1    3    6                                                  
CONECT    6    5    7    9                                                  
CONECT    7    4    6                                                       
CONECT    8    4   10                                                       
CONECT    9    6   10                                                       
CONECT   10    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0087006 (Nicotinamide N-oxide)
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SMILES for NP0087006 (Nicotinamide N-oxide)
NC(=O)C1=C[N+]([O-])=CC=C1
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INCHI for NP0087006 (Nicotinamide N-oxide)
InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)
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View in JSmol
Synonyms
ValueSource
1-Oxide-(8ci)-nicotinamideHMDB
1-Oxide-3-pyridinecarboxamideHMDB
1-Oxide-nicotinamideHMDB
1-Oxy-nicotinamideHMDB
Nicotinamide 1-oxideHMDB
Nicotinamide N1-oxideHMDB
Nicotinamide-N-oxideHMDB
1-oxo-1Λ⁵-pyridine-3-carboximidateHMDB
Nicotinamide N-oxideMeSH
Chemical FormulaC6H6N2O2
Average Mass138.1240 Da
Monoisotopic Mass138.04293 Da
IUPAC Name3-carbamoylpyridin-1-ium-1-olate
Traditional Name3-pyridinecarboxamide, 1-oxide
CAS Registry NumberNot Available
SMILES
NC(=O)C1=C[N+]([O-])=CC=C1
InChI Identifier
InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)
InChI KeyUSSFUVKEHXDAPM-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 Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassPyridinecarboxylic acids and derivatives  
Direct ParentNicotinamides  
Alternative Parents
Substituents
  • Nicotinamide
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Carboximidic acid derivative
    • 

  • Carboximidic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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-1.1ALOGPS
logP-1.7ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)12.76ChemAxon
pKa (Strongest Basic)-0.0075ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.55 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.67 m³·mol⁻¹ChemAxon
Polarizability12.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0002730  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023057  
KNApSAcK IDNot Available
Chemspider ID65522  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID1503  
PubChem Compound72661  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References