3-bromo-N-methyl-5-nitrobenzamide

• ChemBase ID: 75519
• Molecular Formular: C8H7BrN2O3
• Molecular Mass: 259.05678
• Monoisotopic Mass: 257.96400409
• SMILES: O=C(c1cc(cc(c1)[N+](=O)[O-])Br)NC
• Canonical SMILES: CNC(=O)c1cc(Br)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7BrN2O3/c1-10-8(12)5-2-6(9)4-7(3-5)11(13)14/h2-4H,1H3,(H,10,12)
• InChIKey: HDFRUPQKYIBRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-methyl-5-nitrobenzamide
• IUPAC Traditional name: 3-bromo-N-methyl-5-nitrobenzamide
• Synonyms: 3-Bromo-N-methyl-5-nitrobenzamide 98%

Database IDs

• CAS Number: 90050-52-5
• MDL Number: MFCD09475916
• PubChem SID: 162040437
• PubChem CID: 22252686

CALCULATED PROPERTIES

• Acid pKa: 13.46182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7562989
• LogD (pH = 7.4): 1.7562987
• Log P: 1.756299
• Molar Refractivity: 54.9806 cm^3
• Polarizability: 19.956032 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant