(2Z)-2-(N-hydroxyimino)-3-oxo-N-phenylbutanamide

• ChemBase ID: 57965
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(ccccc1)NC(=O)/C(=N\O)/C(=O)C
• Canonical SMILES: O/N=C(/C(=O)C)\C(=O)Nc1ccccc1
• InChI: InChI=1S/C10H10N2O3/c1-7(13)9(12-15)10(14)11-8-5-3-2-4-6-8/h2-6,15H,1H3,(H,11,14)/b12-9-
• InChIKey: UWYXIAWYMDVVGK-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(N-hydroxyimino)-3-oxo-N-phenylbutanamide
• IUPAC Traditional name: (2Z)-2-(N-hydroxyimino)-3-oxo-N-phenylbutanamide
• Synonyms: (2Z)-2-(Hydroxyimino)-3-oxo-N-phenylbutanamide

Database IDs

• CAS Number: 2352-40-1
• MDL Number: MFCD00794549
• PubChem SID: 162062728
• PubChem CID: 6401170

CALCULATED PROPERTIES

• Acid pKa: 1.5839723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5658364
• LogD (pH = 7.4): -0.5773744
• Log P: 1.7988753
• Molar Refractivity: 55.4347 cm^3
• Polarizability: 20.422655 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.75

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%