3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid

C14H13NO3 — CID 114485600

IUPAC3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1Cn1ccccc1=O
InChIInChI=1S/C14H13NO3/c1-10-8-11(14(17)18)5-6-12(10)9-15-7-3-2-4-13(15)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyQGFDRNUFYGTNTQ-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.90
Rot. Bonds3

About 3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid

3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid (PubChem CID 114485600) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid
PubChem CID114485600
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1Cn1ccccc1=O
InChIInChI=1S/C14H13NO3/c1-10-8-11(14(17)18)5-6-12(10)9-15-7-3-2-4-13(15)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyQGFDRNUFYGTNTQ-UHFFFAOYSA-N
XLogP1.90
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 43470471
5-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 63292697
3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 102670068
3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 102766201
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 114485404
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
1-[2-(2-oxo-1-pyridinyl)ethyl]indole-6-carboxylic acid
CID 82899150
3-methyl-4-(4,5,6,7-tetrahydrobenzimidazol-1-ylmethyl)benzoic acid
CID 114485653
4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid
CID 105062208
2-methyl-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzoic acid
CID 107671050

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid?
The IUPAC name of 3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid (CID 114485600) is 3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid is Cc1cc(C(=O)O)ccc1Cn1ccccc1=O.
What is the InChIKey of 3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid?
The InChIKey is QGFDRNUFYGTNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-10-8-11(14(17)18)5-6-12(10)9-15-7-3-2-4-13(15)16/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid?
3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid has a molecular weight of 243.26 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 114485600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).