N-{3-[(1Z)-1-(hydroxyimino)ethyl]phenyl}acetamide

• ChemBase ID: 254866
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1(/C(=N\O)/C)cc(NC(=O)C)ccc1
• Canonical SMILES: O/N=C(\c1cccc(c1)NC(=O)C)/C
• InChI: InChI=1S/C10H12N2O2/c1-7(12-14)9-4-3-5-10(6-9)11-8(2)13/h3-6,14H,1-2H3,(H,11,13)/b12-7-
• InChIKey: ZZCYPMNOIVNFHS-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(1Z)-1-(hydroxyimino)ethyl]phenyl}acetamide
• IUPAC Traditional name: N-{3-[(1Z)-1-(hydroxyimino)ethyl]phenyl}acetamide
• Synonyms: N-{3-[N-hydroxyethanimidoyl]phenyl}acetamide

Database IDs

• MDL Number: MFCD09863406
• PubChem SID: 164310776
• PubChem CID: 28372845

CALCULATED PROPERTIES

• Acid pKa: 8.574804
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.77736926
• LogD (pH = 7.4): 0.75009173
• Log P: 0.7780835
• Molar Refractivity: 55.1455 cm^3
• Polarizability: 20.300209 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.366

Product Information

• Purity: 95%