3,6,7-trimethyl-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 309600
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1c2c([nH]c(=O)c1C)cc(c(c2)C)C
• Canonical SMILES: Cc1cc2[nH]c(=O)c(nc2cc1C)C
• InChI: InChI=1S/C11H12N2O/c1-6-4-9-10(5-7(6)2)13-11(14)8(3)12-9/h4-5H,1-3H3,(H,13,14)
• InChIKey: RYSAKTAGNQULLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,7-trimethyl-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3,6,7-trimethyl-1H-quinoxalin-2-one
• Synonyms: 3,6,7-trimethyl-2(1H)-quinoxalinone

Database IDs

• CAS Number: 28082-86-2
• MDL Number: MFCD00135489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2557685
• LogD (pH = 7.4): 2.2557778
• Log P: 2.255798
• Molar Refractivity: 59.037 cm^3
• Polarizability: 20.552359 Å^3
• Polar Surface Area: 41.46 Å^2