3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid

C15H12ClNO3 — CID 168886977

IUPAC3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid
SMILESCc1cc(C(=O)c2ccc(Cl)cc2)c(C(=O)O)nc1C
InChIInChI=1S/C15H12ClNO3/c1-8-7-12(13(15(19)20)17-9(8)2)14(18)10-3-5-11(16)6-4-10/h3-7H,1-2H3,(H,19,20)
InChIKeyKOWFTAXFQCVMCN-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.28
Rot. Bonds3

About 3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid

3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid (PubChem CID 168886977) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is 3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid
PubChem CID168886977
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid
SMILESCc1cc(C(=O)c2ccc(Cl)cc2)c(C(=O)O)nc1C
InChIInChI=1S/C15H12ClNO3/c1-8-7-12(13(15(19)20)17-9(8)2)14(18)10-3-5-11(16)6-4-10/h3-7H,1-2H3,(H,19,20)
InChIKeyKOWFTAXFQCVMCN-UHFFFAOYSA-N
XLogP3.28
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 115604683
4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid
CID 587323
(4-chlorophenyl)-(4-methylthiophen-3-yl)methanone
CID 79803147
(5-benzoyl-2,6-dimethyl-3-pyridinyl)-phenylmethanone
CID 827958
1-[2-(4-chlorobenzoyl)phenyl]ethanone
CID 2800946
4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane
CID 160911863
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
3-chloro-5-fluoro-6-methylpyridine-2-carboxylic acid
CID 142574349
(4-chlorophenyl)-(4,6-dimethoxypyrimidin-2-yl)methanone
CID 708347
(5-chloro-2-fluorophenyl)-(3,4-dimethylphenyl)methanone
CID 43339976
(3-chloro-4-methylphenyl)-(2,4-dichlorophenyl)methanone
CID 63492857
4-chloro(13C)benzoic acid
CID 66995527

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid?
The IUPAC name of 3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid (CID 168886977) is 3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid is Cc1cc(C(=O)c2ccc(Cl)cc2)c(C(=O)O)nc1C.
What is the InChIKey of 3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid?
The InChIKey is KOWFTAXFQCVMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c1-8-7-12(13(15(19)20)17-9(8)2)14(18)10-3-5-11(16)6-4-10/h3-7H,1-2H3,(H,19,20).
What are the key properties of 3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid?
3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid has a molecular weight of 289.72 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobenzoyl)-5,6-dimethylpyridine-2-carboxylic acid is sourced from PubChem (CID 168886977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).