2,5-dibromo-3-nitropyridine

• ChemBase ID: 22288
• Molecular Formular: C5H2Br2N2O2
• Molecular Mass: 281.88958
• Monoisotopic Mass: 279.84830131
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])Br)Br
• Canonical SMILES: Brc1cnc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C5H2Br2N2O2/c6-3-1-4(9(10)11)5(7)8-2-3/h1-2H
• InChIKey: OQKWPJCAKRVADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-3-nitropyridine
• IUPAC Traditional name: 2,5-dibromo-3-nitropyridine
• Synonyms: 2,5-Dibromo-3-nitropyridine; 2,5-Dibromo-3-nitro-pyridine; 2,5-Dibromo-3-nitro-pyridine

Database IDs

• CAS Number: 15862-37-0
• MDL Number: MFCD09266223
• PubChem SID: 160985595
• PubChem CID: 298470

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4385848
• LogD (pH = 7.4): 2.4385848
• Log P: 2.4385848
• Molar Refractivity: 46.3094 cm^3
• Polarizability: 17.684193 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.134

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H2Br2N2O2

DETAILS

Sigma Aldrich - ADE000413

Other Notes
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