5-isocyanato-2-(propan-2-yloxy)pyridine

• ChemBase ID: 800624
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: n1c(ccc(c1)N=C=O)OC(C)C
• Canonical SMILES: O=C=Nc1ccc(nc1)OC(C)C
• InChI: InChI=1S/C9H10N2O2/c1-7(2)13-9-4-3-8(5-10-9)11-6-12/h3-5,7H,1-2H3
• InChIKey: FISLKWCYKGBRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-2-(propan-2-yloxy)pyridine
• IUPAC Traditional name: 5-isocyanato-2-isopropoxypyridine
• Synonyms: 5-ISOCYANATO-2-ISOPROPOXYPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.875284
• LogD (pH = 7.4): 1.8752981
• Log P: 1.8752983
• Molar Refractivity: 48.9172 cm^3
• Polarizability: 17.968437 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%