2,6-dibromo-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 287798
• Molecular Formular: C5H2Br2N2O3
• Molecular Mass: 297.88898
• Monoisotopic Mass: 295.84321593
• SMILES: O=[N+](c1cc(Br)[n+]([O-])c(Br)c1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)[n+](c(c1)Br)[O-]
• InChI: InChI=1S/C5H2Br2N2O3/c6-4-1-3(9(11)12)2-5(7)8(4)10/h1-2H
• InChIKey: MJEDSUKRJRIBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 2,6-dibromo-4-nitropyridin-1-ium-1-olate
• Synonyms: 2,6-Dibromo-4-nitropyridine oxide

Database IDs

• CAS Number: 98027-81-7
• PubChem SID: 180673329
• PubChem CID: 11022882

CALCULATED PROPERTIES

• Acid pKa: 16.83648
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4087908
• LogD (pH = 7.4): 1.4087908
• Log P: 1.4087908
• Molar Refractivity: 48.3435 cm^3
• Polarizability: 18.362352 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%