(2E)-2-(N-hydroxyimino)-N-(3-nitrophenyl)acetamide

• ChemBase ID: 251055
• Molecular Formular: C8H7N3O4
• Molecular Mass: 209.15888
• Monoisotopic Mass: 209.04365572
• SMILES: [N+](=O)(c1cc(NC(=O)/C=N/O)ccc1)[O-]
• Canonical SMILES: O/N=C/C(=O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O4/c12-8(5-9-13)10-6-2-1-3-7(4-6)11(14)15/h1-5,13H,(H,10,12)/b9-5+
• InChIKey: XWMYPUUJFYYBFL-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17122-61-1
• MDL Number: MFCD00453706
• PubChem SID: 164306965
• PubChem CID: 6869189

CALCULATED PROPERTIES

• Acid pKa: 5.09331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.70438063
• LogD (pH = 7.4): -0.7911678
• Log P: 1.2500908
• Molar Refractivity: 52.9237 cm^3
• Polarizability: 18.644686 Å^3
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.338

Product Information

• Purity: 95%