N-[1-(6-methoxynaphthalen-2-yl)ethylidene]hydroxylamine

• ChemBase ID: 87015
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: N(=C(\c1cc2c(cc1)cc(cc2)OC)/C)/O
• Canonical SMILES: O/N=C(/c1ccc2c(c1)ccc(c2)OC)\C
• InChI: InChI=1S/C13H13NO2/c1-9(14-15)10-3-4-12-8-13(16-2)6-5-11(12)7-10/h3-8,15H,1-2H3
• InChIKey: FKUMAWUBPURONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(6-methoxynaphthalen-2-yl)ethylidene]hydroxylamine
• IUPAC Traditional name: N-[1-(6-methoxynaphthalen-2-yl)ethylidene]hydroxylamine
• Synonyms: 1-(6-methoxy-2-naphthyl)ethan-1-one oxime

Database IDs

• CAS Number: 3893-38-7
• MDL Number: MFCD00221455
• PubChem SID: 162074131
• PubChem CID: 9581190

CALCULATED PROPERTIES

• Acid pKa: 8.658148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3712225
• LogD (pH = 7.4): 2.3489406
• Log P: 2.3721786
• Molar Refractivity: 63.1959 cm^3
• Polarizability: 25.468472 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true