N-(4-phenylbut-3-en-2-ylidene)hydroxylamine

• ChemBase ID: 81520
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N(=C(\C=C\c1ccccc1)/C)/O
• Canonical SMILES: O/N=C(/C=C/c1ccccc1)\C
• InChI: InChI=1S/C10H11NO/c1-9(11-12)7-8-10-5-3-2-4-6-10/h2-8,12H,1H3
• InChIKey: OGVPVEBIPIJKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-phenylbut-3-en-2-ylidene)hydroxylamine
• IUPAC Traditional name: N-(4-phenylbut-3-en-2-ylidene)hydroxylamine
• Synonyms: 4-phenylbut-3-en-2-one oxime

Database IDs

• CAS Number: 2887-98-1
• MDL Number: MFCD00173870
• PubChem SID: 162068639
• PubChem CID: 5324274

CALCULATED PROPERTIES

• Acid pKa: 11.433268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4729366
• LogD (pH = 7.4): 2.4751203
• Log P: 2.4751916
• Molar Refractivity: 50.4327 cm^3
• Polarizability: 18.961168 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true