N-{4-[(1E)-(hydroxyimino)methyl]phenyl}acetamide

• ChemBase ID: 250924
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: C(=O)(Nc1ccc(/C=N/O)cc1)C
• Canonical SMILES: O/N=C/c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C9H10N2O2/c1-7(12)11-9-4-2-8(3-5-9)6-10-13/h2-6,13H,1H3,(H,11,12)/b10-6+
• InChIKey: SZGJLXKFWSTIKP-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1E)-(hydroxyimino)methyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(1E)-(hydroxyimino)methyl]phenyl}acetamide
• Synonyms: N-{4-[(hydroxyimino)methyl]phenyl}acetamide

Database IDs

• MDL Number: MFCD00019962
• PubChem SID: 164306834
• PubChem CID: 6876523

CALCULATED PROPERTIES

• Acid pKa: 8.449212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.931958
• LogD (pH = 7.4): 0.8959039
• Log P: 0.93293834
• Molar Refractivity: 51.3267 cm^3
• Polarizability: 18.463991 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.784

Product Information

• Purity: 95%