3-bromo-5-nitrobenzamide

• ChemBase ID: 92063
• Molecular Formular: C7H5BrN2O3
• Molecular Mass: 245.0302
• Monoisotopic Mass: 243.94835403
• SMILES: O=C(c1cc(cc(c1)[N+](=O)[O-])Br)N
• Canonical SMILES: Brc1cc(cc(c1)C(=O)N)[N+](=O)[O-]
• InChI: InChI=1S/C7H5BrN2O3/c8-5-1-4(7(9)11)2-6(3-5)10(12)13/h1-3H,(H2,9,11)
• InChIKey: WNYWPPUDAKYNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-nitrobenzamide
• IUPAC Traditional name: 3-bromo-5-nitrobenzamide
• Synonyms: 3-Bromo-5-nitrobenzamide 98%; 3-BroMo-5-nitrobenzaMide

Database IDs

• CAS Number: 54321-80-1
• MDL Number: MFCD01529620
• PubChem SID: 162078761
• PubChem CID: 3727797

CALCULATED PROPERTIES

• Acid pKa: 12.853953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5326227
• LogD (pH = 7.4): 1.5326242
• Log P: 1.5326229
• Molar Refractivity: 49.0797 cm^3
• Polarizability: 18.171762 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%