(Z)-N-[1-(4-propoxyphenyl)ethylidene]hydroxylamine

• ChemBase ID: 24316
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=N\O)(\c1ccc(cc1)OCCC)/C
• Canonical SMILES: CCCOc1ccc(cc1)/C(=N\O)/C
• InChI: InChI=1S/C11H15NO2/c1-3-8-14-11-6-4-10(5-7-11)9(2)12-13/h4-7,13H,3,8H2,1-2H3/b12-9-
• InChIKey: YKWQJIJVMOLTFK-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[1-(4-propoxyphenyl)ethylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[1-(4-propoxyphenyl)ethylidene]hydroxylamine
• Synonyms: 1-(4-Propoxyphenyl)-1-ethanone oxime

Database IDs

• MDL Number: MFCD09991470
• PubChem SID: 160987623
• PubChem CID: 24779662

CALCULATED PROPERTIES

• Acid pKa: 8.942854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2610843
• LogD (pH = 7.4): 2.2497087
• Log P: 2.2620323
• Molar Refractivity: 56.0183 cm^3
• Polarizability: 21.613985 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false