N-[1-(hydroxyimino)-2-methylpropan-2-yl]-1-phenylmethanimine oxide

• ChemBase ID: 85149
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: [N+](=C\c1ccccc1)(/C(/C=N/O)(C)C)\[O-]
• Canonical SMILES: O/N=C/C(/[N+](=C/c1ccccc1)/[O-])(C)C
• InChI: InChI=1S/C11H14N2O2/c1-11(2,9-12-14)13(15)8-10-6-4-3-5-7-10/h3-9,14H,1-2H3
• InChIKey: ILQZGEKYGSPTGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(hydroxyimino)-2-methylpropan-2-yl]-1-phenylmethanimine oxide
• IUPAC Traditional name: N-[1-(hydroxyimino)-2-methylpropan-2-yl]-1-phenylmethanimine oxide
• Synonyms: benzylidene(2-hydroxyimino-1,1-dimethylethyl)ammoniumolate

Database IDs

• MDL Number: MFCD00168326
• PubChem SID: 162072265
• PubChem CID: 5338880

CALCULATED PROPERTIES

• Acid pKa: 7.836059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9333634
• LogD (pH = 7.4): 1.8005714
• Log P: 1.935703
• Molar Refractivity: 61.241 cm^3
• Polarizability: 22.228476 Å^3
• Polar Surface Area: 61.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true