(2E)-N-(2-bromophenyl)-2-(N-hydroxyimino)acetamide

• ChemBase ID: 251844
• Molecular Formular: C8H7BrN2O2
• Molecular Mass: 243.05738
• Monoisotopic Mass: 241.96908947
• SMILES: C(=O)(Nc1c(Br)cccc1)/C=N/O
• Canonical SMILES: O/N=C/C(=O)Nc1ccccc1Br
• InChI: InChI=1S/C8H7BrN2O2/c9-6-3-1-2-4-7(6)11-8(12)5-10-13/h1-5,13H,(H,11,12)/b10-5+
• InChIKey: KRUQMJREXXFSBT-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101080-38-0
• MDL Number: MFCD07838340
• PubChem SID: 164307754
• PubChem CID: 9693201

CALCULATED PROPERTIES

• Acid pKa: 5.260291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6447952
• LogD (pH = 7.4): 0.13462394
• Log P: 2.0788593
• Molar Refractivity: 53.2218 cm^3
• Polarizability: 19.582354 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.458

Product Information

• Purity: 95%