N-(2-bromo-5-nitrophenyl)acetamide

• ChemBase ID: 816255
• Molecular Formular: C8H7BrN2O3
• Molecular Mass: 259.05678
• Monoisotopic Mass: 257.96400409
• SMILES: CC(=O)Nc1c(ccc(c1)[N+](=O)[O-])Br
• Canonical SMILES: CC(=O)Nc1cc(ccc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C8H7BrN2O3/c1-5(12)10-8-4-6(11(13)14)2-3-7(8)9/h2-4H,1H3,(H,10,12)
• InChIKey: RTSTZQRSWJGBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-5-nitrophenyl)acetamide
• IUPAC Traditional name: N-(2-bromo-5-nitrophenyl)acetamide
• Synonyms: N-(2-BROMO-5-NITROPHENYL)ACETAMIDE

Database IDs

• CAS Number: 90221-50-4

CALCULATED PROPERTIES

• Acid pKa: 12.470455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.919693
• LogD (pH = 7.4): 1.9196895
• Log P: 1.919693
• Molar Refractivity: 54.8643 cm^3
• Polarizability: 20.13977 Å^3
• Polar Surface Area: 72.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%