ChemFOnt: Showing chemical card for 2-Methylnicotinamide (CFc000040190)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:32 UTC

Chemfont ID

CFc000040190

Molecule Identification

Common Name

2-Methylnicotinamide

Definition

2-Methylnicotinamide is a member of the class of compounds known as nicotinamides. Nicotinamides are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group. 2-methylnicotinamide is soluble (in water) and a very weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-3-pyridinecarboxamide	HMDB
2-Methylpyridine-3-carboxamide	HMDB
2-Methylnicotinamide	HMDB

Chemical Formula

C₇H₈N₂O

Average Molecular Weight

136.1512

Monoisotopic Molecular Weight

136.063662888

IUPAC Name

2-methylpyridine-3-carboxamide

Traditional Name

2-methylpyridine-3-carboxamide

CAS Registry Number

58539-65-4

SMILES

CC1=C(C=CC=N1)C(N)=O

InChI Identifier

InChI=1S/C7H8N2O/c1-5-6(7(8)10)3-2-4-9-5/h2-4H,1H3,(H2,8,10)

InChI Key

JRYYVMDEUJQWRO-UHFFFAOYSA-N

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Nicotinamides

Alternative Parents

Substituents

Nicotinamide
Methylpyridine
Heteroaromatic compound
Primary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyridinecarboxamide (CHEBI:68440 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0059711)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	42.5 g/L	ALOGPS
logP	0.08	ALOGPS
logP	-0.26	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	4.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.98 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.57 m³·mol⁻¹	ChemAxon
Polarizability	13.75 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

External Links

HMDB ID

HMDB0059711

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12243705

PDB ID

Not Available

ChEBI ID

68440

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Methylnicotinamide (CFc000040190)

MOL for CFc000040190 (2-Methylnicotinamide)

3D MOL for CFc000040190 (2-Methylnicotinamide)

3D SDF for CFc000040190 (2-Methylnicotinamide)

3D-SDF for CFc000040190 (2-Methylnicotinamide)

PDB for CFc000040190 (2-Methylnicotinamide)

3D PDB for CFc000040190 (2-Methylnicotinamide)

SMILES for CFc000040190 (2-Methylnicotinamide)

INCHI for CFc000040190 (2-Methylnicotinamide)

Structure for CFc000040190 (2-Methylnicotinamide)

3D Structure for CFc000040190 (2-Methylnicotinamide)