(E)-N-[2-(1-methyl-1H-imidazol-2-yl)-1-phenylethylidene]hydroxylamine

• ChemBase ID: 252974
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1(C/C(=N\O)/c2ccccc2)n(ccn1)C
• Canonical SMILES: O/N=C(/c1ccccc1)\Cc1nccn1C
• InChI: InChI=1S/C12H13N3O/c1-15-8-7-13-12(15)9-11(14-16)10-5-3-2-4-6-10/h2-8,16H,9H2,1H3/b14-11+
• InChIKey: XWYIBTNAXPAQLG-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[2-(1-methyl-1H-imidazol-2-yl)-1-phenylethylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[2-(1-methylimidazol-2-yl)-1-phenylethylidene]hydroxylamine
• Synonyms: (1E)-2-(1-methyl-1H-imidazol-2-yl)-1-phenylethanone oxime

Database IDs

• MDL Number: MFCD08691267
• PubChem SID: 164308884
• PubChem CID: 16227544

CALCULATED PROPERTIES

• Acid pKa: 7.655265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1445258
• LogD (pH = 7.4): 1.3951817
• Log P: 1.479787
• Molar Refractivity: 62.3331 cm^3
• Polarizability: 23.582407 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.684

Product Information

• Purity: 95%