3-bromo-1,2-dihydroquinolin-2-one

• ChemBase ID: 799370
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1cc2c(cc1)cc(c(=O)[nH]2)Br
• Canonical SMILES: O=c1[nH]c2ccccc2cc1Br
• InChI: InChI=1S/C9H6BrNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-5H,(H,11,12)
• InChIKey: AGARPHPERRYPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-bromo-1H-quinolin-2-one
• Synonyms: 3-Bromo-1H-quinolin-2-one

Database IDs

• CAS Number: 939-16-2

CALCULATED PROPERTIES

• Acid pKa: 12.853845
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.422636
• LogD (pH = 7.4): 2.4226346
• Log P: 2.422636
• Molar Refractivity: 52.8885 cm^3
• Polarizability: 18.8932 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%