N-{[4-(2-phenylethynyl)phenyl]methylidene}hydroxylamine

• ChemBase ID: 82860
• Molecular Formular: C15H11NO
• Molecular Mass: 221.25394
• Monoisotopic Mass: 221.08406398
• SMILES: N(=C\c1ccc(cc1)C#Cc1ccccc1)/O
• Canonical SMILES: O/N=C/c1ccc(cc1)C#Cc1ccccc1
• InChI: InChI=1S/C15H11NO/c17-16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-12,17H
• InChIKey: KXYAPNJEVXAHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-phenylethynyl)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: N-{[4-(2-phenylethynyl)phenyl]methylidene}hydroxylamine
• Synonyms: 4-(2-phenyleth-1-ynyl)benzaldehyde oxime

Database IDs

• CAS Number: 175203-56-2
• MDL Number: MFCD00174358
• PubChem SID: 162069979
• PubChem CID: 9582248

CALCULATED PROPERTIES

• Acid pKa: 8.07614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.814885
• LogD (pH = 7.4): 3.7335532
• Log P: 3.8162973
• Molar Refractivity: 64.3003 cm^3
• Polarizability: 25.764645 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true