1,3-dimethyl-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 796060
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1cc2c(cc1)nc(c(=O)n2C)C
• Canonical SMILES: Cc1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C10H10N2O/c1-7-10(13)12(2)9-6-4-3-5-8(9)11-7/h3-6H,1-2H3
• InChIKey: GRGDSEWMSMJHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 1,3-dimethylquinoxalin-2-one
• Synonyms: 2(1H)-Quinoxalinone, 1,3-dimethyl-

Database IDs

• CAS Number: 3149-25-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0930041
• LogD (pH = 7.4): 1.0930212
• Log P: 1.0930214
• Molar Refractivity: 52.0705 cm^3
• Polarizability: 18.86524 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%