7-bromo-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 67576
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: n1(c(=O)cnc2ccc(cc12)Br)C
• Canonical SMILES: Brc1ccc2c(c1)n(C)c(=O)cn2
• InChI: InChI=1S/C9H7BrN2O/c1-12-8-4-6(10)2-3-7(8)11-5-9(12)13/h2-5H,1H3
• InChIKey: NNVQENRTPCMCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 7-bromo-1-methylquinoxalin-2-one
• Synonyms: 7-Bromo-1-methyl-1H-quinoxalin-2-one

Database IDs

• CAS Number: 82019-32-7
• MDL Number: MFCD10000855
• PubChem SID: 162033311
• PubChem CID: 12826370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8943819
• LogD (pH = 7.4): 1.8943915
• Log P: 1.8943917
• Molar Refractivity: 55.2036 cm^3
• Polarizability: 19.897055 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%