3-(2-oxo-1H-pyridin-4-yl)benzoic acid

C12H9NO3 — CID 53217736

IUPAC3-(2-oxo-1H-pyridin-4-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2cc[nH]c(=O)c2)c1
InChIInChI=1S/C12H9NO3/c14-11-7-9(4-5-13-11)8-2-1-3-10(6-8)12(15)16/h1-7H,(H,13,14)(H,15,16)
InChIKeyQRVGYRMSHGHBBH-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.74
Rot. Bonds2

About 3-(2-oxo-1H-pyridin-4-yl)benzoic acid

3-(2-oxo-1H-pyridin-4-yl)benzoic acid (PubChem CID 53217736) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 3-(2-oxo-1H-pyridin-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-oxo-1H-pyridin-4-yl)benzoic acid
PubChem CID53217736
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name3-(2-oxo-1H-pyridin-4-yl)benzoic acid
SMILESO=C(O)c1cccc(-c2cc[nH]c(=O)c2)c1
InChIInChI=1S/C12H9NO3/c14-11-7-9(4-5-13-11)8-2-1-3-10(6-8)12(15)16/h1-7H,(H,13,14)(H,15,16)
InChIKeyQRVGYRMSHGHBBH-UHFFFAOYSA-N
XLogP1.74
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-oxo-1H-pyridin-4-yl)benzamide
CID 53217730
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(4-chlorophenyl)benzoic acid
CID 2757419
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
3-(3-chloro-4-phenylphenyl)benzoic acid
CID 68550089
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
benzene-1,3-dicarboxylic acid;titanium
CID 87166459

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1H-pyridin-4-yl)benzoic acid?
The IUPAC name of 3-(2-oxo-1H-pyridin-4-yl)benzoic acid (CID 53217736) is 3-(2-oxo-1H-pyridin-4-yl)benzoic acid.
What is the SMILES notation for 3-(2-oxo-1H-pyridin-4-yl)benzoic acid?
The canonical SMILES for 3-(2-oxo-1H-pyridin-4-yl)benzoic acid is O=C(O)c1cccc(-c2cc[nH]c(=O)c2)c1.
What is the InChIKey of 3-(2-oxo-1H-pyridin-4-yl)benzoic acid?
The InChIKey is QRVGYRMSHGHBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c14-11-7-9(4-5-13-11)8-2-1-3-10(6-8)12(15)16/h1-7H,(H,13,14)(H,15,16).
What are the key properties of 3-(2-oxo-1H-pyridin-4-yl)benzoic acid?
3-(2-oxo-1H-pyridin-4-yl)benzoic acid has a molecular weight of 215.21 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1H-pyridin-4-yl)benzoic acid is sourced from PubChem (CID 53217736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).