(2E)-N-(3-chloro-2-methylphenyl)-2-(N-hydroxyimino)acetamide

• ChemBase ID: 262854
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: c1(c(NC(=O)/C=N/O)cccc1Cl)C
• Canonical SMILES: Cc1c(NC(=O)/C=N/O)cccc1Cl
• InChI: InChI=1S/C9H9ClN2O2/c1-6-7(10)3-2-4-8(6)12-9(13)5-11-14/h2-5,14H,1H3,(H,12,13)/b11-5+
• InChIKey: IHHFOAAMOXRQLA-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(3-chloro-2-methylphenyl)-2-(N-hydroxyimino)acetamide
• IUPAC Traditional name: (2E)-N-(3-chloro-2-methylphenyl)-2-(N-hydroxyimino)acetamide
• Synonyms: (2E)-N-(3-chloro-2-methylphenyl)-2-(N-hydroxyimino)acetamide

Database IDs

• MDL Number: MFCD13195896
• PubChem SID: 164318764
• PubChem CID: 45792174

CALCULATED PROPERTIES

• Acid pKa: 5.4529734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1044164
• LogD (pH = 7.4): 0.6130399
• Log P: 2.4275727
• Molar Refractivity: 55.445 cm^3
• Polarizability: 20.319637 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.807

Product Information

• Purity: 95%