3-bromo-5-isocyanatopyridine

• ChemBase ID: 101490
• Molecular Formular: C6H3BrN2O
• Molecular Mass: 199.00482
• Monoisotopic Mass: 197.94287473
• SMILES: C(=Nc1cc(Br)cnc1)=O
• Canonical SMILES: O=C=Nc1cncc(c1)Br
• InChI: InChI=1S/C6H3BrN2O/c7-5-1-6(9-4-10)3-8-2-5/h1-3H
• InChIKey: PNEYUZGELZQGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-isocyanatopyridine
• IUPAC Traditional name: 3-bromo-5-isocyanatopyridine
• Synonyms: 3-bromo-5-isocyanatopyridine

Database IDs

• CAS Number: 167951-51-1
• MDL Number: MFCD09879965
• PubChem SID: 162087102
• PubChem CID: 24229746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4338096
• LogD (pH = 7.4): 1.4338808
• Log P: 1.4338816
• Molar Refractivity: 40.5959 cm^3
• Polarizability: 14.760761 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 98%