2-(isocyanomethyl)pyridine

• ChemBase ID: 799636
• Molecular Formular: C7H6N2
• Molecular Mass: 118.13594
• Monoisotopic Mass: 118.0530982
• SMILES: n1c(cccc1)C[N+]#[C-]
• Canonical SMILES: [C-]#[N+]Cc1ccccn1
• InChI: InChI=1S/C7H6N2/c1-8-6-7-4-2-3-5-9-7/h2-5H,6H2
• InChIKey: QDGBDMBHUVUXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isocyanomethyl)pyridine
• IUPAC Traditional name: 2-(isocyanomethyl)pyridine
• Synonyms: 2-(isocyanomethyl)pyridine

Database IDs

• CAS Number: 60148-13-2

CALCULATED PROPERTIES

• Acid pKa: 16.12573
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.3709197
• LogD (pH = 7.4): -1.3701463
• Log P: -1.3701364
• Molar Refractivity: 43.4451 cm^3
• Polarizability: 13.439247 Å^3
• Polar Surface Area: 17.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%