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

C14H12ClNO3 — CID 102670068

IUPAC3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESCc1cccn(Cc2ccc(C(=O)O)cc2Cl)c1=O
InChIInChI=1S/C14H12ClNO3/c1-9-3-2-6-16(13(9)17)8-11-5-4-10(14(18)19)7-12(11)15/h2-7H,8H2,1H3,(H,18,19)
InChIKeyIIBNACCGHDKVAF-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.56
Rot. Bonds3

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

3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid (PubChem CID 102670068) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
PubChem CID102670068
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESCc1cccn(Cc2ccc(C(=O)O)cc2Cl)c1=O
InChIInChI=1S/C14H12ClNO3/c1-9-3-2-6-16(13(9)17)8-11-5-4-10(14(18)19)7-12(11)15/h2-7H,8H2,1H3,(H,18,19)
InChIKeyIIBNACCGHDKVAF-UHFFFAOYSA-N
XLogP2.56
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(aminomethyl)-2-chlorophenyl]methyl]-3-methylpyridin-2-one
CID 102663284
1-[(4,6-dichloro-3-pyridinyl)methyl]-3-methylpyridin-2-one
CID 116519212
3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 114485600
2-[4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetohydrazide
CID 105352210
3-bromo-1-[(2,4-dichlorophenyl)methyl]pyridin-2-one
CID 114760860
4-[(3-bromoindol-1-yl)methyl]-3-chlorobenzoic acid
CID 102670056
3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid
CID 102670073
3-chloro-4-(ethylaminomethyl)benzoic acid
CID 117219883
4-butyl-3-chlorobenzoic acid
CID 90111981
[3-fluoro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid
CID 63172429
3-chloro-4-[(4-chloro-3-methylphenoxy)methyl]benzoic acid
CID 102670100
3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 102669952

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid (CID 102670068) is 3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid is Cc1cccn(Cc2ccc(C(=O)O)cc2Cl)c1=O.
What is the InChIKey of 3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
The InChIKey is IIBNACCGHDKVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-9-3-2-6-16(13(9)17)8-11-5-4-10(14(18)19)7-12(11)15/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid has a molecular weight of 277.71 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 102670068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).