2-cyano-1-methylpyridin-1-ium iodide

• ChemBase ID: 85307
• Molecular Formular: C7H7IN2
• Molecular Mass: 246.04835
• Monoisotopic Mass: 245.96539623
• SMILES: [n+]1(c(cccc1)C#N)C.[I-]
• Canonical SMILES: N#Cc1cccc[n+]1C.[I-]
• InChI: InChI=1S/C7H7N2.HI/c1-9-5-3-2-4-7(9)6-8;/h2-5H,1H3;1H/q+1;/p-1
• InChIKey: RFCMSPLXJNQENM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-1-methylpyridin-1-ium iodide
• IUPAC Traditional name: 2-cyano-1-methylpyridin-1-ium iodide
• Synonyms: 2-cyano-1-methylpyridinium iodide

Database IDs

• MDL Number: MFCD01570968
• PubChem SID: 162072423
• PubChem CID: 2795283

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.4116976
• LogD (pH = 7.4): -3.4116976
• Log P: -3.4116976
• Molar Refractivity: 35.6556 cm^3
• Polarizability: 13.279476 Å^3
• Polar Surface Area: 27.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true