Nicotinamide (Compound)

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ID	605
Name	Nicotinamide
Synonyms	Niacinamide; Nicotinic acid amide; Niacin
Structure	MOL SDF PDB SMILES InChI Structure for EE000605 (Nicotinamide) 3D Structure for EE000605 (Nicotinamide) Mrv1652309042000222D 9 9 0 0 0 0 999 V2000 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 N 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 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 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 4 9 1 0 0 0 0 M END > <DATABASE_ID> EE000605 > <DATABASE_NAME> ExposomeExplorer > <SMILES> NC(=O)C1=CC=CN=C1 > <INCHI_IDENTIFIER> InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) > <INCHI_KEY> DFPAKSUCGFBDDF-UHFFFAOYSA-N > <FORMULA> C6H6N2O > <MOLECULAR_WEIGHT> 122.1246 > <EXACT_MASS> 122.048012824 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 15 > <JCHEM_AVERAGE_POLARIZABILITY> 11.711267443233845 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> pyridine-3-carboxamide > <ALOGPS_LOGP> -0.45 > <JCHEM_LOGP> -0.3937863166666665 > <ALOGPS_LOGS> -0.39 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.38576188771524 > <JCHEM_PKA_STRONGEST_BASIC> 3.634895404358332 > <JCHEM_POLAR_SURFACE_AREA> 55.980000000000004 > <JCHEM_REFRACTIVITY> 32.979499999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.01e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> nicotinamide > <JCHEM_VEBER_RULE> 0 $$$$
Description	This item is used for "niacin" when niacin only includes "nicotinamide" and neither "nicotinic acid" nor "niacin equivalents".
Classification	Compounds > Chemical entities > Organic compounds > Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxamides > Nicotinamides
CAS number	98-92-0
PubChem ID	936
ChEBI ID	17154
FooDB ID	FDB012485
HMDB ID	HMDB0001406

Chemical data

MolDBi data

IUPAC Name	pyridine-3-carboxamide
Traditional IUPAC Name	nicotinamide
Formula	C6H6N2O
InChI	InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChI Key	DFPAKSUCGFBDDF-UHFFFAOYSA-N
Molecular weight	122.1246
Exact mass	122.048012824
SMILES	NC(=O)C1=CC=CN=C1

ClassyFire 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.
Kingdom	Organic compounds
Super Class	Organoheterocyclic compounds
Class	Pyridines and derivatives
Sub Class	Pyridinecarboxylic acids and derivatives
Direct Parent	Nicotinamides
Alternative Parents	Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives

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