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

• ChemBase ID: 85570
• Molecular Formular: C8H6Cl2N2O2
• Molecular Mass: 233.05144
• Monoisotopic Mass: 231.9806328
• SMILES: N(c1c(cc(cc1)Cl)Cl)C(=O)/C=N/O
• Canonical SMILES: O/N=C/C(=O)Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H6Cl2N2O2/c9-5-1-2-7(6(10)3-5)12-8(13)4-11-14/h1-4,14H,(H,12,13)
• InChIKey: SMAMVCPTXWEWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dichlorophenyl)-2-(N-hydroxyimino)acetamide
• IUPAC Traditional name: N-(2,4-dichlorophenyl)-2-(N-hydroxyimino)acetamide
• Synonyms: N1-(2,4-dichlorophenyl)-2-hydroxyiminoacetamide

Database IDs

• CAS Number: 18313-03-6
• MDL Number: MFCD00173670
• PubChem SID: 162072686
• PubChem CID: 9580405

CALCULATED PROPERTIES

• Acid pKa: 4.7597337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7152815
• LogD (pH = 7.4): 0.32963738
• Log P: 2.518196
• Molar Refractivity: 55.2086 cm^3
• Polarizability: 20.530811 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true