2-bromo-5-isocyanatopyridine

• ChemBase ID: 800612
• Molecular Formular: C6H3BrN2O
• Molecular Mass: 199.00482
• Monoisotopic Mass: 197.94287473
• SMILES: n1c(ccc(c1)N=C=O)Br
• Canonical SMILES: O=C=Nc1ccc(nc1)Br
• InChI: InChI=1S/C6H3BrN2O/c7-6-2-1-5(3-8-6)9-4-10/h1-3H
• InChIKey: OUGLVBORJWXDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-isocyanatopyridine
• IUPAC Traditional name: 2-bromo-5-isocyanatopyridine
• Synonyms: 2-BROMO-5-ISOCYANATOPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.639403
• LogD (pH = 7.4): 1.6394037
• Log P: 1.6394037
• Molar Refractivity: 41.4381 cm^3
• Polarizability: 14.807026 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%