(E)-N-{[2-(prop-2-en-1-yloxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 121756
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c1(c(OCC=C)cccc1)/C=N/O
• Canonical SMILES: C=CCOc1ccccc1/C=N/O
• InChI: InChI=1S/C10H11NO2/c1-2-7-13-10-6-4-3-5-9(10)8-11-12/h2-6,8,12H,1,7H2/b11-8+
• InChIKey: PCWLXHIQGXUSCE-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[2-(prop-2-en-1-yloxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[2-(prop-2-en-1-yloxy)phenyl]methylidene}hydroxylamine
• Synonyms: (E)-2-(allyloxy)benzaldehyde oxime

Database IDs

• PubChem SID: 162216109
• PubChem CID: 6867701

CALCULATED PROPERTIES

• Acid pKa: 7.7612467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.266149
• LogD (pH = 7.4): 2.1126654
• Log P: 2.2688065
• Molar Refractivity: 52.0896 cm^3
• Polarizability: 19.53406 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true