1-methyl-2-(3-oxobut-1-en-1-yl)pyridin-1-ium iodide

• ChemBase ID: 81939
• Molecular Formular: C10H12INO
• Molecular Mass: 289.11285
• Monoisotopic Mass: 288.99636201
• SMILES: [n+]1(c(cccc1)/C=C/C(=O)C)C.[I-]
• Canonical SMILES: CC(=O)/C=C/c1cccc[n+]1C.[I-]
• InChI: InChI=1S/C10H12NO.HI/c1-9(12)6-7-10-5-3-4-8-11(10)2;/h3-8H,1-2H3;1H/q+1;/p-1
• InChIKey: IBLILGUOTFLVIA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(3-oxobut-1-en-1-yl)pyridin-1-ium iodide; 1-methyl-2-[(1E)-3-oxobut-1-en-1-yl]pyridin-1-ium iodide
• IUPAC Traditional name: 1-methyl-2-(3-oxobut-1-en-1-yl)pyridin-1-ium iodide; 1-methyl-2-[(1E)-3-oxobut-1-en-1-yl]pyridin-1-ium iodide
• Synonyms: 4-(1-methylpyridinium-2-yl)but-3-en-2-one iodide; (E)-1-methyl-2-(3-oxobut-1-en-1-yl)pyridin-1-ium iodide

Database IDs

• MDL Number: MFCD00276324
• PubChem SID: 162069058
• PubChem CID: 5341020

CALCULATED PROPERTIES

• Acid pKa: 18.941252
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.9275172
• LogD (pH = 7.4): -2.9275172
• Log P: -2.9275172
• Molar Refractivity: 50.4119 cm^3
• Polarizability: 18.719612 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-