6,7-dichloro-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 796065
• Molecular Formular: C9H6Cl2N2O
• Molecular Mass: 229.06274
• Monoisotopic Mass: 227.98571818
• SMILES: c1(cc2c(cc1Cl)nc(c(=O)[nH]2)C)Cl
• Canonical SMILES: Clc1cc2[nH]c(=O)c(nc2cc1Cl)C
• InChI: InChI=1S/C9H6Cl2N2O/c1-4-9(14)13-8-3-6(11)5(10)2-7(8)12-4/h2-3H,1H3,(H,13,14)
• InChIKey: ZBIPLAACWXHSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 6,7-dichloro-3-methyl-1H-quinoxalin-2-one
• Synonyms: 2(1H)-Quinoxalinone, 6,7-dichloro-3-methyl-

Database IDs

• CAS Number: 73148-15-9

CALCULATED PROPERTIES

• Acid pKa: 11.452152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4370322
• LogD (pH = 7.4): 2.437008
• Log P: 2.4370446
• Molar Refractivity: 58.5642 cm^3
• Polarizability: 20.89 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%