(E)-N-{1-[4-(1H-imidazol-1-yl)phenyl]ethylidene}hydroxylamine

• ChemBase ID: 254107
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1(cncc1)c1ccc(/C(=N/O)/C)cc1
• Canonical SMILES: O/N=C(/c1ccc(cc1)n1ccnc1)\C
• InChI: InChI=1S/C11H11N3O/c1-9(13-15)10-2-4-11(5-3-10)14-7-6-12-8-14/h2-8,15H,1H3/b13-9+
• InChIKey: XHUOZYQEOZTAJF-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{1-[4-(1H-imidazol-1-yl)phenyl]ethylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{1-[4-(imidazol-1-yl)phenyl]ethylidene}hydroxylamine
• Synonyms: 1-[4-(1H-imidazol-1-yl)phenyl]ethanone oxime

Database IDs

• MDL Number: MFCD00127064
• PubChem SID: 164310017
• PubChem CID: 5525031

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.11131176
• LogD (pH = 7.4): 0.48793963
• Log P: 0.5307
• Molar Refractivity: 68.2309 cm^3
• Polarizability: 22.503183 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.448389
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%