(2E)-3-oxo-2-(2-oxo-2-phenylethylidene)-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile

• ChemBase ID: 71116
• Molecular Formular: C17H11N3O2
• Molecular Mass: 289.28814
• Monoisotopic Mass: 289.08512661
• SMILES: [nH]1/c(=C/C(=O)c2ccccc2)/c(=O)[nH]c2cc(ccc12)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)[nH]c(=O)/c(=C\C(=O)c1ccccc1)/[nH]2
• InChI: InChI=1S/C17H11N3O2/c18-10-11-6-7-13-14(8-11)20-17(22)15(19-13)9-16(21)12-4-2-1-3-5-12/h1-9,19H,(H,20,22)/b15-9+
• InChIKey: QPPDRMQKYWDARB-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-oxo-2-(2-oxo-2-phenylethylidene)-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile
• IUPAC Traditional name: (2E)-3-oxo-2-(2-oxo-2-phenylethylidene)-1,4-dihydroquinoxaline-6-carbonitrile
• Synonyms: 3-Oxo-2-(2-oxo-2-phenyl-ethylidene)-1,2,3,4-tetrahydro-quinoxaline-6-carbonitrile

Database IDs

• PubChem SID: 162103570
• PubChem CID: 68325859

CALCULATED PROPERTIES

• Acid pKa: 10.678749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9461185
• LogD (pH = 7.4): 1.9459041
• Log P: 1.9461212
• Molar Refractivity: 86.3229 cm^3
• Polarizability: 30.53209 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false