6-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 311251
• Molecular Formular: C10H6BrNO3
• Molecular Mass: 268.06354
• Monoisotopic Mass: 266.95310506
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O
• InChI: InChI=1S/C10H6BrNO3/c11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15/h1-4H,(H,12,13)(H,14,15)
• InChIKey: GIUZUAUCCUFVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-oxo-1H-quinoline-3-carboxylic acid
• Synonyms: 6-bromo-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 302553-00-0
• MDL Number: MFCD01909532

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7322509
• LogD (pH = 7.4): 0.24775122
• Log P: 2.3059256
• Molar Refractivity: 58.7158 cm^3
• Polarizability: 21.417603 Å^3
• Polar Surface Area: 66.4 Å^2