1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid

C13H12ClNO2 — CID 82362498

IUPAC1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid
SMILESCc1ccc(Cl)cc1-n1ccc(C(=O)O)c1C
InChIInChI=1S/C13H12ClNO2/c1-8-3-4-10(14)7-12(8)15-6-5-11(9(15)2)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyXQXMHJQVZRYYFX-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.45
Rot. Bonds2

About 1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid

1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid (PubChem CID 82362498) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid
PubChem CID82362498
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid
SMILESCc1ccc(Cl)cc1-n1ccc(C(=O)O)c1C
InChIInChI=1S/C13H12ClNO2/c1-8-3-4-10(14)7-12(8)15-6-5-11(9(15)2)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyXQXMHJQVZRYYFX-UHFFFAOYSA-N
XLogP3.45
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxylic acid
CID 82362513
3-(5-chloro-2-methylphenyl)-5-methylimidazole-4-carboxylic acid
CID 82480997
1-(5-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28973980
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
1-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)-5-phenylpyrrole-3-carboxylic acid
CID 67954678
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
5-amino-1-(5-chloro-2-methylphenyl)-2-oxo-3H-pyrrole-4-carboxylic acid
CID 82133912
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2452365
5-chloro-2-(4,5-dimethylimidazol-1-yl)benzoic acid
CID 62352145
6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid
CID 58487625
4-chloro-2-(4-chloro-2-methylphenyl)benzoic acid
CID 53226756
1-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpyrrole-3-carboxylic acid
CID 114189469

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid (CID 82362498) is 1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid is Cc1ccc(Cl)cc1-n1ccc(C(=O)O)c1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid?
The InChIKey is XQXMHJQVZRYYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-8-3-4-10(14)7-12(8)15-6-5-11(9(15)2)13(16)17/h3-7H,1-2H3,(H,16,17).
What are the key properties of 1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid?
1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid has a molecular weight of 249.70 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 82362498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).