5-isocyanato-2-(pyrrolidin-1-yl)pyridine

• ChemBase ID: 800615
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1c(ccc(c1)N=C=O)N1CCCC1
• Canonical SMILES: O=C=Nc1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C10H11N3O/c14-8-12-9-3-4-10(11-7-9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
• InChIKey: ITMXRWXDJLXTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-2-(pyrrolidin-1-yl)pyridine
• IUPAC Traditional name: 5-isocyanato-2-(pyrrolidin-1-yl)pyridine
• Synonyms: 5-ISOCYANATO-2-PYRROLIDIN-1-YLPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7282969
• LogD (pH = 7.4): 1.7728274
• Log P: 1.7734278
• Molar Refractivity: 55.2562 cm^3
• Polarizability: 19.527887 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%