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

• ChemBase ID: 279339
• Molecular Formular: C6H6INO
• Molecular Mass: 235.02241
• Monoisotopic Mass: 234.94941182
• SMILES: c1(=O)[nH]cc(cc1C)I
• Canonical SMILES: Cc1cc(I)c[nH]c1=O
• InChI: InChI=1S/C6H6INO/c1-4-2-5(7)3-8-6(4)9/h2-3H,1H3,(H,8,9)
• InChIKey: SMXYHYVNDWELHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04111315
• PubChem SID: 164335249
• PubChem CID: 2727059

CALCULATED PROPERTIES

• Acid pKa: 10.389267
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2459036
• LogD (pH = 7.4): 1.2455145
• Log P: 1.2459086
• Molar Refractivity: 45.6763 cm^3
• Polarizability: 16.95741 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.246

Product Information

• Purity: 95%