(2E)-N-(3,4-dichlorophenyl)-2-(N-hydroxyimino)acetamide

• ChemBase ID: 251115
• Molecular Formular: C8H6Cl2N2O2
• Molecular Mass: 233.05144
• Monoisotopic Mass: 231.9806328
• SMILES: C(=O)(/C=N/O)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O/N=C/C(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H6Cl2N2O2/c9-6-2-1-5(3-7(6)10)12-8(13)4-11-14/h1-4,14H,(H,12,13)/b11-4+
• InChIKey: DHNYOOWCULCVEH-NYYWCZLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(3,4-dichlorophenyl)-2-(N-hydroxyimino)acetamide
• IUPAC Traditional name: (2E)-N-(3,4-dichlorophenyl)-2-(N-hydroxyimino)acetamide
• Synonyms: (2E)-N-(3,4-dichlorophenyl)-2-(hydroxyimino)acetamide

Database IDs

• CAS Number: 6662-53-9
• MDL Number: MFCD00184933
• PubChem SID: 164307025
• PubChem CID: 6898830

CALCULATED PROPERTIES

• Acid pKa: 4.76855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7225319
• LogD (pH = 7.4): 0.33274576
• Log P: 2.518196
• Molar Refractivity: 55.2086 cm^3
• Polarizability: 20.545906 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.901

Product Information

• Purity: 95%