N-[1-(3,4-dimethoxyphenyl)ethylidene]hydroxylamine

• ChemBase ID: 82792
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: N(=C(\c1cc(c(cc1)OC)OC)/C)/O
• Canonical SMILES: O/N=C(/c1ccc(c(c1)OC)OC)\C
• InChI: InChI=1S/C10H13NO3/c1-7(11-12)8-4-5-9(13-2)10(6-8)14-3/h4-6,12H,1-3H3
• InChIKey: ILXJZPXGWURHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,4-dimethoxyphenyl)ethylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(3,4-dimethoxyphenyl)ethylidene]hydroxylamine
• Synonyms: 1-(3,4-dimethoxyphenyl)ethan-1-one oxime

Database IDs

• CAS Number: 88920-78-9
• MDL Number: MFCD00085021
• PubChem SID: 162069911
• PubChem CID: 9582238

CALCULATED PROPERTIES

• Acid pKa: 8.574258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2244519
• LogD (pH = 7.4): 1.1970065
• Log P: 1.2250305
• Molar Refractivity: 53.2089 cm^3
• Polarizability: 20.462719 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true