5-bromo-2-(1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 123156
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: c1(c(n2cccc2)ccc(c1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)n1cccc1
• InChI: InChI=1S/C11H8BrNO2/c12-8-3-4-10(9(7-8)11(14)15)13-5-1-2-6-13/h1-7H,(H,14,15)
• InChIKey: SMRANFSYHYJPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 5-bromo-2-(pyrrol-1-yl)benzoic acid
• Synonyms: 5-bromo-2-(1H-pyrrol-1-yl)benzoic acid

Database IDs

• PubChem SID: 162217509
• PubChem CID: 14913559

CALCULATED PROPERTIES

• Acid pKa: 3.4981563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8723507
• LogD (pH = 7.4): -0.6070586
• Log P: 2.8695
• Molar Refractivity: 70.6894 cm^3
• Polarizability: 23.427904 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true