1-phenyl-2-(quinoxalin-2-yl)ethan-1-one

• ChemBase ID: 12229
• Molecular Formular: C16H12N2O
• Molecular Mass: 248.27928
• Monoisotopic Mass: 248.09496301
• SMILES: C(=O)(Cc1nc2c(nc1)cccc2)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C16H12N2O/c19-16(12-6-2-1-3-7-12)10-13-11-17-14-8-4-5-9-15(14)18-13/h1-9,11H,10H2
• InChIKey: SVDCSMOJGNIGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(quinoxalin-2-yl)ethan-1-one
• IUPAC Traditional name: 1-phenyl-2-(quinoxalin-2-yl)ethanone
• Synonyms: 1-Phenyl-2-quinoxalin-2-ylethanone

Database IDs

• CAS Number: 16310-38-6
• MDL Number: MFCD00483316
• PubChem SID: 160975536
• PubChem CID: 571236

CALCULATED PROPERTIES

• Acid pKa: 11.025951
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0768783
• LogD (pH = 7.4): 3.0768125
• Log P: 3.076916
• Molar Refractivity: 72.2031 cm^3
• Polarizability: 29.437551 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false