1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

C13H12ClNO2 — CID 2739317

IUPAC1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO2/c1-8-7-12(13(16)17)9(2)15(8)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,16,17)
InChIKeyCCMUJMMWBQLMFO-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.45
Rot. Bonds2

About 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 2739317) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID2739317
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClNO2/c1-8-7-12(13(16)17)9(2)15(8)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,16,17)
InChIKeyCCMUJMMWBQLMFO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

Clopirac
CID 39299
3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 213329
2-chloro-5-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 776842
Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
2-chloro-5-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 818781
Benzoic acid, 4-chloro-3-(2,5-dimethylpyrrol-1-yl)-
CID 213323
1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16228326
5-chloro-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 767153
2-Chloro-6-methylpyridine-4-carboxylic acid
CID 141209
2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 292955
1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
CID 736491
1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 935740

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid (CID 2739317) is 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is CCMUJMMWBQLMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-8-7-12(13(16)17)9(2)15(8)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,16,17).
What are the key properties of 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid?
1-(4-chlorophenyl)-2,5-dimethylpyrrole-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-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 2739317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).