6-bromo-4-nitropyridine-3-carbaldehyde

• ChemBase ID: 814367
• Molecular Formular: C6H3BrN2O3
• Molecular Mass: 231.00362
• Monoisotopic Mass: 229.93270397
• SMILES: c1(c(cnc(c1)Br)C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cnc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C6H3BrN2O3/c7-6-1-5(9(11)12)4(3-10)2-8-6/h1-3H
• InChIKey: VQKIDNWIOQMXCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-nitropyridine-3-carbaldehyde
• IUPAC Traditional name: 6-bromo-4-nitropyridine-3-carbaldehyde
• Synonyms: 6-bromo-4-nitronicotinaldehyde

Database IDs

• CAS Number: 1196154-86-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3823346
• LogD (pH = 7.4): 1.3823346
• Log P: 1.3823346
• Molar Refractivity: 45.2706 cm^3
• Polarizability: 16.458776 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%