2-bromo-3,5-dinitropyridine

• ChemBase ID: 816190
• Molecular Formular: C5H2BrN3O4
• Molecular Mass: 247.99108
• Monoisotopic Mass: 246.92286756
• SMILES: n1c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C5H2BrN3O4/c6-5-4(9(12)13)1-3(2-7-5)8(10)11/h1-2H
• InChIKey: DTSYPWHCOVBOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,5-dinitropyridine
• IUPAC Traditional name: 2-bromo-3,5-dinitropyridine
• Synonyms: 2-BROMO-3,5-DINITROPYRIDINE

Database IDs

• CAS Number: 16420-30-7

CALCULATED PROPERTIES

• Acid pKa: 17.266344
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6098164
• LogD (pH = 7.4): 1.6098164
• Log P: 1.6098164
• Molar Refractivity: 45.0071 cm^3
• Polarizability: 16.664059 Å^3
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%