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

• ChemBase ID: 37070
• Molecular Formular: C10H8BrNO
• Molecular Mass: 238.08062
• Monoisotopic Mass: 236.97892588
• SMILES: c1ccc2c(c1)c(c(c(=O)[nH]2)Br)C
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1Br)C
• InChI: InChI=1S/C10H8BrNO/c1-6-7-4-2-3-5-8(7)12-10(13)9(6)11/h2-5H,1H3,(H,12,13)
• InChIKey: ATONPIUAJAKDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-bromo-4-methyl-1H-quinolin-2-one
• Synonyms: 3-Bromo-4-methylquinolin-2(1H)-one

Database IDs

• CAS Number: 37778-22-6
• MDL Number: MFCD01740154
• PubChem SID: 161000377
• PubChem CID: 37832

CALCULATED PROPERTIES

• Acid pKa: 12.772017
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7220306
• LogD (pH = 7.4): 2.7220287
• Log P: 2.7220306
• Molar Refractivity: 57.1705 cm^3
• Polarizability: 20.707056 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false