Showing Compound N1-Methyl-2-pyridone-5-carboxamide (FDB023330)

Record Information

Version

1.0

Creation date

2011-09-21 00:28:12 UTC

Update date

2015-07-21 06:57:38 UTC

Primary ID

FDB023330

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N1-Methyl-2-pyridone-5-carboxamide

Description

N1-Methyl-2-pyridone-5-carboxamide, also known as 1-methyl-5-carboxylamide-2-pyridone, 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. N1-Methyl-2-pyridone-5-carboxamide is a moderately basic compound (based on its pKa). N1-Methyl-2-pyridone-5-carboxamide exists in all living organisms, ranging from bacteria to humans. N1-Methyl-2-pyridone-5-carboxamide is a potentially toxic compound.

CAS Number

701-44-0

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
1-Methyl-5-carboxylamide-2-pyridone	ChEBI
N'-methyl-2-pyridone-5-carboxamide	ChEBI
N'-Methyl-2-pyridone-5-carboxamide	hmdb
N'Methyl-2-pyridone-5-carboxamide	HMDB
N'methyl-2-pyridone-5-carboxamide	hmdb
N(1)-Methyl-2-pyridone-5-carboxamide	ChEBI
N(1)-methyl-2-pyridone-5-carboxamide	hmdb
N-Methyl-2-pyridone-5-carboxamide	ChEBI

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	41.4 g/L	ALOGPS
logP	-0.96	ALOGPS
logP	-1.1	ChemAxon
logS	-0.57	ALOGPS
pKa (Strongest Acidic)	15.93	ChemAxon
pKa (Strongest Basic)	1.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.4 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.76 m³·mol⁻¹	ChemAxon
Polarizability	14.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C7H8N2O2

IUPAC name

1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

InChI Identifier

InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)

InChI Key

JLQSXXWTCJPCBC-UHFFFAOYSA-N

Isomeric SMILES

CN1C=C(C=CC1=O)C(N)=O

Average Molecular Weight

152.1506

Monoisotopic Molecular Weight

152.05857751

Classification

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

Substituents

Dihydropyridinecarboxylic acid derivative
Nicotinamide
Dihydropyridine
Pyridinone
Hydropyridine
Heteroaromatic compound
Lactam
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

methylpyridines (CHEBI:27410 )
pyridone (CHEBI:27410 )
pyridinecarboxamide (CHEBI:27410 )

Ontology

Dermal

Enteral:

Ingestion

Source:

Endogenous

Biological location:

Subcellular:

Cytoplasm

Biofluid and excreta:

Role

Biological role:

Metabolite

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	N1-Methyl-2-pyridone-5-carboxamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0zg0-4900000000-83295d8ad70d3d55646e	Spectrum
Predicted GC-MS	N1-Methyl-2-pyridone-5-carboxamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0gdi-9000000000-6078413def74bf56f076	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-3900000000-36bf456e144d30bcfd8c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0n4i-9300000000-af2a0597ef17437f3f98	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-fb97e1ad0bf72b8f81ef	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0udi-0900000000-3df31b2e00bc83a4103e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4j-9500000000-843d3cb23381be7a74be	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-e43af86f5bf6d3983d06	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-b64dc5db3a8f82da3c8f	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ik9-1900000000-7da53351adedc1e67e49	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zir-9300000000-28053d0ec9ded55ae3cf	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1900000000-e93df4f3c2c8f4de0322	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-2900000000-36e016881280d17eaae6	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-282653b830a8366d9872	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-a9caea9efa55584355b6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-0900000000-d5151b931abbde60cc77	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-6e22a1ee0ef6d5f765b1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0900000000-3eb746bbbe14af3a4899	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pbi-1900000000-7d7d3dada7dd4c01c714	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-03f374d0eab3d5245833	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

62899

ChEMBL ID

Not Available

KEGG Compound ID

C05842

Pubchem Compound ID

69698

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB04193

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound N1-Methyl-2-pyridone-5-carboxamide (FDB023330)

Structure for FDB023330 (N1-Methyl-2-pyridone-5-carboxamide)