(2Z,3Z)-2-(N-hydroxyimino)-N-phenyl-3-(2-phenylhydrazin-1-ylidene)butanamide

• ChemBase ID: 57962
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c1ccccc1N/N=C(/C)\C(=N\O)\C(=O)Nc1ccccc1
• Canonical SMILES: O/N=C(\C(=O)Nc1ccccc1)/C(=N\Nc1ccccc1)/C
• InChI: InChI=1S/C16H16N4O2/c1-12(18-19-14-10-6-3-7-11-14)15(20-22)16(21)17-13-8-4-2-5-9-13/h2-11,19,22H,1H3,(H,17,21)/b18-12-,20-15-
• InChIKey: IQRAHLCXWWBGLE-SMLAIHFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z,3Z)-2-(N-hydroxyimino)-N-phenyl-3-(2-phenylhydrazin-1-ylidene)butanamide
• IUPAC Traditional name: (2Z,3Z)-2-(N-hydroxyimino)-N-phenyl-3-(2-phenylhydrazin-1-ylidene)butanamide
• Synonyms: (2Z,3Z)-2-(Hydroxyimino)-N-phenyl-3-(phenylhydrazono)butanamide

Database IDs

• MDL Number: MFCD13248751
• PubChem SID: 162062725
• PubChem CID: 16413109

CALCULATED PROPERTIES

• Acid pKa: 4.4386344
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5899472
• LogD (pH = 7.4): 1.5943365
• Log P: 3.91374
• Molar Refractivity: 87.1724 cm^3
• Polarizability: 31.764595 Å^3
• Polar Surface Area: 86.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false