2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic acid

C13H12ClNO2 — CID 776842

IUPAC2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyZKMKAGTWPRBWAK-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.45
Rot. Bonds2

About 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic acid

2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 776842) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID776842
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17)
InChIKeyZKMKAGTWPRBWAK-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
1-(4-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2739317
2-chloro-5-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 807356
2-chloro-5-(1H-pyrrol-1-yl)benzoic acid
CID 771122
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
3-(2-Methyl-5-phenyl-1H-pyrrol-1-yl)benzoic acid
CID 213330
3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 801678
2-(2,5-Dimethylpyrrol-1-yl)benzoic acid
CID 292956

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 776842) is 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is ZKMKAGTWPRBWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-12(14)11(7-10)13(16)17/h3-7H,1-2H3,(H,16,17).
What are the key properties of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic acid?
2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic 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 2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 776842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).