4-bromo-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 799372
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: c1cc2c(cc1)c(cc(=O)n2C)Br
• Canonical SMILES: Brc1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C10H8BrNO/c1-12-9-5-3-2-4-7(9)8(11)6-10(12)13/h2-6H,1H3
• InChIKey: HBHLDFROPPTEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-bromo-1-methylquinolin-2-one
• Synonyms: 4-Bromo-1-methyl-1H-quinolin-2-one

Database IDs

• CAS Number: 941-72-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7799795
• LogD (pH = 7.4): 1.7799795
• Log P: 1.7799795
• Molar Refractivity: 55.9293 cm^3
• Polarizability: 20.701546 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%