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

HCID 767151

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Basic information

CAS: 340311-70-8
Standard SMILES: Cc1ccc(C)n1-c1ccc(Br)cc1C(=O)O
InChIKey: AXVRXYUADTYZQP-UHFFFAOYSA-N
Molecular formula: C13H12BrNO2
Average molar mass: 294.14 g/mol
Monoisotopic mass: 293.00514

Names & identifiers

Preferred name: 5-Bromo-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
IUPAC: 5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

Names & synonyms

5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzoic acid340311-70-85-bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acidBIM-0001329.P001CBMicro_001293Oprea1_063294Oprea1_821005cid_767151CHEMBL1380619SCHEMBL13856200BDBM42115DTXSID80354235

Show more names

SMSF0010597NSC727421STL363616AKOS000285763CB02647CCG-106254NSC-727421ST50013842

Database identifiers

CAS: 340311-70-8
PubChem CID: 767151
DTXSID: DTXSID80354235
ChEMBL: CHEMBL1380619

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 42.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 287

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