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

• ChemBase ID: 71125
• Molecular Formular: C16H11FN2O2
• Molecular Mass: 282.2691432
• Monoisotopic Mass: 282.08045582
• SMILES: [nH]1c(=O)/c(=C\C(=O)c2ccccc2)/[nH]c2ccc(cc12)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)/c(=C\C(=O)c1ccccc1)/[nH]2
• InChI: InChI=1S/C16H11FN2O2/c17-11-6-7-12-13(8-11)19-16(21)14(18-12)9-15(20)10-4-2-1-3-5-10/h1-9,18H,(H,19,21)/b14-9+
• InChIKey: DQFLXMAFWCUROO-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103527
• PubChem CID: 71299832

CALCULATED PROPERTIES

• Acid pKa: 10.614821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2327237
• LogD (pH = 7.4): 2.2324755
• Log P: 2.232727
• Molar Refractivity: 80.8177 cm^3
• Polarizability: 28.378023 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