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

• ChemBase ID: 252800
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1(C/C(=N\O)/c2ccccc2)ncc[nH]1
• Canonical SMILES: O/N=C(/c1ccccc1)\Cc1ncc[nH]1
• InChI: InChI=1S/C11H11N3O/c15-14-10(8-11-12-6-7-13-11)9-4-2-1-3-5-9/h1-7,15H,8H2,(H,12,13)/b14-10+
• InChIKey: WDKJZPYRHWUAOT-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07290042
• PubChem SID: 164308710
• PubChem CID: 6389354

CALCULATED PROPERTIES

• Acid pKa: 6.031439
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8339575
• LogD (pH = 7.4): 1.0722587
• Log P: 1.1457405
• Molar Refractivity: 57.4364 cm^3
• Polarizability: 21.821941 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.668

Product Information

• Purity: 95%