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

C13H11NO3 — CID 62880330

IUPAC3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc(=O)cc2)c1
InChIInChI=1S/C13H11NO3/c15-12-4-6-14(7-5-12)9-10-2-1-3-11(8-10)13(16)17/h1-8H,9H2,(H,16,17)
InChIKeyPFFAJIHIQICNMU-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.59
Rot. Bonds3

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

3-[(4-oxo-1-pyridinyl)methyl]benzoic acid (PubChem CID 62880330) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-[(4-oxo-1-pyridinyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
PubChem CID62880330
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc(=O)cc2)c1
InChIInChI=1S/C13H11NO3/c15-12-4-6-14(7-5-12)9-10-2-1-3-11(8-10)13(16)17/h1-8H,9H2,(H,16,17)
InChIKeyPFFAJIHIQICNMU-UHFFFAOYSA-N
XLogP1.59
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(piperazine-1-carbonyl)phenyl]methyl]pyridin-4-one
CID 39146763
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 107880974
3-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]benzoic acid
CID 62929606
3-(pyrrol-1-ylmethyl)benzohydrazide
CID 100793873
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid
CID 80579769
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
CID 28824086
3-[(3-ethoxy-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 82056210
3-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzoic acid
CID 80579774

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-1-pyridinyl)methyl]benzoic acid?
The IUPAC name of 3-[(4-oxo-1-pyridinyl)methyl]benzoic acid (CID 62880330) is 3-[(4-oxo-1-pyridinyl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-oxo-1-pyridinyl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-oxo-1-pyridinyl)methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc(=O)cc2)c1.
What is the InChIKey of 3-[(4-oxo-1-pyridinyl)methyl]benzoic acid?
The InChIKey is PFFAJIHIQICNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-12-4-6-14(7-5-12)9-10-2-1-3-11(8-10)13(16)17/h1-8H,9H2,(H,16,17).
What are the key properties of 3-[(4-oxo-1-pyridinyl)methyl]benzoic acid?
3-[(4-oxo-1-pyridinyl)methyl]benzoic acid has a molecular weight of 229.23 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-1-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 62880330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).