3-{4-[(1E)-1-(hydroxyimino)ethyl]phenyl}-1-phenylurea

• ChemBase ID: 257385
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: C(=O)(Nc1ccc(/C(=N/O)/C)cc1)Nc1ccccc1
• Canonical SMILES: O/N=C(/c1ccc(cc1)NC(=O)Nc1ccccc1)\C
• InChI: InChI=1S/C15H15N3O2/c1-11(18-20)12-7-9-14(10-8-12)17-15(19)16-13-5-3-2-4-6-13/h2-10,20H,1H3,(H2,16,17,19)/b18-11+
• InChIKey: MNFHPLAACXQPQT-WOJGMQOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(1E)-1-(hydroxyimino)ethyl]phenyl}-1-phenylurea
• IUPAC Traditional name: 3-{4-[(1E)-1-(hydroxyimino)ethyl]phenyl}-1-phenylurea
• Synonyms: N-{4-[N-hydroxyethanimidoyl]phenyl}-N'-phenylurea

Database IDs

• MDL Number: MFCD09946796
• PubChem SID: 164313295
• PubChem CID: 24707277

CALCULATED PROPERTIES

• Acid pKa: 8.542627
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6851807
• LogD (pH = 7.4): 2.6557143
• Log P: 2.6857824
• Molar Refractivity: 80.2773 cm^3
• Polarizability: 29.16902 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.263

Product Information

• Purity: 95%