7-bromo-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 799380
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: c1(cc2c(cc1)C(CC(=O)N2)(C)C)Br
• Canonical SMILES: O=C1CC(C)(C)c2c(N1)cc(cc2)Br
• InChI: InChI=1S/C11H12BrNO/c1-11(2)6-10(14)13-9-5-7(12)3-4-8(9)11/h3-5H,6H2,1-2H3,(H,13,14)
• InChIKey: XNONCRQWDVQJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-bromo-4,4-dimethyl-1,3-dihydroquinolin-2-one
• Synonyms: 7-Bromo-4,4-dimethyl-3,4-dihydro-1H-quinolin-2-one

Database IDs

• CAS Number: 185316-44-3

CALCULATED PROPERTIES

• Acid pKa: 13.557893
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8724377
• LogD (pH = 7.4): 2.8724375
• Log P: 2.8724377
• Molar Refractivity: 60.8324 cm^3
• Polarizability: 22.78026 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%