2-bromo-3-iodo-5-nitropyridine

• ChemBase ID: 32437
• Molecular Formular: C5H2BrIN2O2
• Molecular Mass: 328.89005
• Monoisotopic Mass: 327.83443731
• SMILES: c1(cnc(c(c1)I)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)I)Br
• InChI: InChI=1S/C5H2BrIN2O2/c6-5-4(7)1-3(2-8-5)9(10)11/h1-2H
• InChIKey: MWNBICGZLNMEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-iodo-5-nitropyridine
• IUPAC Traditional name: 2-bromo-3-iodo-5-nitropyridine
• Synonyms: 2-Bromo-3-iodo-5-nitropyridine; 2-Bromo-3-iodo-5-nitropyridine

Database IDs

• CAS Number: 25391-61-1
• MDL Number: MFCD09038021
• PubChem SID: 160995744
• PubChem CID: 45361728

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5987766
• LogD (pH = 7.4): 2.5987766
• Log P: 2.5987766
• Molar Refractivity: 52.0491 cm^3
• Polarizability: 20.078232 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H2BrIN2O2

DETAILS

Sigma Aldrich - ADE000438

Other Notes
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