(3E)-6,7-dimethyl-3-(2-oxo-2-phenylethylidene)-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 71114
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: [nH]1c(=O)/c(=C\C(=O)c2ccccc2)/[nH]c2cc(c(cc12)C)C
• Canonical SMILES: O=C(c1ccccc1)/C=c\1/[nH]c2cc(C)c(cc2[nH]c1=O)C
• InChI: InChI=1S/C18H16N2O2/c1-11-8-14-15(9-12(11)2)20-18(22)16(19-14)10-17(21)13-6-4-3-5-7-13/h3-10,19H,1-2H3,(H,20,22)/b16-10+
• InChIKey: FLOVNBPPPHTIDC-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-6,7-dimethyl-3-(2-oxo-2-phenylethylidene)-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: (3E)-6,7-dimethyl-3-(2-oxo-2-phenylethylidene)-1,4-dihydroquinoxalin-2-one
• Synonyms: 6,7-Dimethyl-3-(2-oxo-2-phenyl-ethylidene)-3,4-dihydro-1H-quinoxalin-2-one

Database IDs

• PubChem SID: 162103521
• PubChem CID: 71299826

CALCULATED PROPERTIES

• Acid pKa: 11.096635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1168668
• LogD (pH = 7.4): 3.1167848
• Log P: 3.1168678
• Molar Refractivity: 90.6837 cm^3
• Polarizability: 32.22997 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false