N-(2-bromo-6-nitrophenyl)acetamide

• ChemBase ID: 279519
• Molecular Formular: C8H7BrN2O3
• Molecular Mass: 259.05678
• Monoisotopic Mass: 257.96400409
• SMILES: [N+](=O)(c1c(NC(=O)C)c(Br)ccc1)[O-]
• Canonical SMILES: CC(=O)Nc1c(Br)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H7BrN2O3/c1-5(12)10-8-6(9)3-2-4-7(8)11(13)14/h2-4H,1H3,(H,10,12)
• InChIKey: MBAPRVODHSSHJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-6-nitrophenyl)acetamide
• IUPAC Traditional name: N-(2-bromo-6-nitrophenyl)acetamide
• Synonyms: N-(2-bromo-6-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD01463657
• PubChem SID: 164335429
• PubChem CID: 4643062

CALCULATED PROPERTIES

• Acid pKa: 11.082967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9196919
• LogD (pH = 7.4): 1.9196074
• Log P: 1.919693
• Molar Refractivity: 55.8685 cm^3
• Polarizability: 20.142174 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%