(2E)-2-(N-hydroxyimino)-N-(2-methoxy-4-nitrophenyl)acetamide

• ChemBase ID: 251123
• Molecular Formular: C9H9N3O5
• Molecular Mass: 239.18486
• Monoisotopic Mass: 239.0542204
• SMILES: [N+](=O)(c1cc(c(NC(=O)/C=N/O)cc1)OC)[O-]
• Canonical SMILES: O/N=C/C(=O)Nc1ccc(cc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C9H9N3O5/c1-17-8-4-6(12(15)16)2-3-7(8)11-9(13)5-10-14/h2-5,14H,1H3,(H,11,13)/b10-5+
• InChIKey: CGXLDFKRVWTMLL-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(N-hydroxyimino)-N-(2-methoxy-4-nitrophenyl)acetamide
• IUPAC Traditional name: (2E)-2-(N-hydroxyimino)-N-(2-methoxy-4-nitrophenyl)acetamide
• Synonyms: (2E)-2-(hydroxyimino)-N-(2-methoxy-4-nitrophenyl)acetamide

Database IDs

• CAS Number: 67303-27-9
• MDL Number: MFCD04621688
• PubChem SID: 164307033
• PubChem CID: 9614375

CALCULATED PROPERTIES

• Acid pKa: 5.028081
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.49962738
• LogD (pH = 7.4): -0.9825456
• Log P: 1.0924196
• Molar Refractivity: 59.3869 cm^3
• Polarizability: 21.207502 Å^3
• Polar Surface Area: 116.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.557

Product Information

• Purity: 95%