5-acetyl-3-iodo-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 112995
• Molecular Formular: C8H8INO2
• Molecular Mass: 277.05909
• Monoisotopic Mass: 276.9599765
• SMILES: c1(cc(c(=O)[nH]c1C)I)C(=O)C
• Canonical SMILES: CC(=O)c1cc(I)c(=O)[nH]c1C
• InChI: InChI=1S/C8H8INO2/c1-4-6(5(2)11)3-7(9)8(12)10-4/h3H,1-2H3,(H,10,12)
• InChIKey: XVXNPHHEOBYYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-3-iodo-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-acetyl-3-iodo-6-methyl-1H-pyridin-2-one
• Synonyms: 5-acetyl-3-iodo-6-methyl-1,2-dihydropyridin-2-one

Database IDs

• PubChem SID: 162106814
• PubChem CID: 71300224

CALCULATED PROPERTIES

• Acid pKa: 9.73315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96927696
• LogD (pH = 7.4): 0.9675174
• Log P: 0.96929944
• Molar Refractivity: 56.7637 cm^3
• Polarizability: 20.741817 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 226 °C

Product Information

• Purity: >95%