(3Z,5E,6E)-5,6-bis(hydroxyimino)-3-(2-oxo-2-phenylethylidene)piperazin-2-one

• ChemBase ID: 121809
• Molecular Formular: C12H10N4O4
• Molecular Mass: 274.2322
• Monoisotopic Mass: 274.07020482
• SMILES: C\1(=N/O)/C(=N\O)/N/C(=C\C(=O)c2ccccc2)/C(=O)N1
• Canonical SMILES: O/N=C\1/N/C(=C\C(=O)c2ccccc2)/C(=O)N/C1=N/O
• InChI: InChI=1S/C12H10N4O4/c17-9(7-4-2-1-3-5-7)6-8-12(18)14-11(16-20)10(13-8)15-19/h1-6,19-20H,(H,13,15)(H,14,16,18)/b8-6-
• InChIKey: PZHFBSPHZUFEJA-VURMDHGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z,5E,6E)-5,6-bis(hydroxyimino)-3-(2-oxo-2-phenylethylidene)piperazin-2-one
• IUPAC Traditional name: (3Z,5E,6E)-5,6-bis(hydroxyimino)-3-(2-oxo-2-phenylethylidene)piperazin-2-one
• Synonyms: (3Z,5E,6E)-5,6-bis(hydroxyimino)-3-(2-oxo-2-phenylethylidene)piperazin-2-one

Database IDs

• PubChem SID: 162216162
• PubChem CID: 5904198

CALCULATED PROPERTIES

• Acid pKa: 7.5841813
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.13255276
• LogD (pH = 7.4): -0.34836972
• Log P: -0.12900215
• Molar Refractivity: 69.6755 cm^3
• Polarizability: 25.758118 Å^3
• Polar Surface Area: 123.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Complex with Dioxane