2-chloroethyl 2-(3,5-diiodo-4-oxo-1,4-dihydropyridin-1-yl)acetate

• ChemBase ID: 54784
• Molecular Formular: C9H8ClI2NO3
• Molecular Mass: 467.42666
• Monoisotopic Mass: 466.8282168
• SMILES: c1(c(=O)c(cn(c1)CC(=O)OCCCl)I)I
• Canonical SMILES: ClCCOC(=O)Cn1cc(I)c(=O)c(c1)I
• InChI: InChI=1S/C9H8ClI2NO3/c10-1-2-16-8(14)5-13-3-6(11)9(15)7(12)4-13/h3-4H,1-2,5H2
• InChIKey: CYRCWXDNSDQEIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroethyl 2-(3,5-diiodo-4-oxo-1,4-dihydropyridin-1-yl)acetate
• IUPAC Traditional name: 2-chloroethyl 2-(3,5-diiodo-4-oxopyridin-1-yl)acetate
• Synonyms: 2-Chloroethyl (3,5-diiodo-4-oxo-1(4H)-pyridinyl)acetate

Database IDs

• MDL Number: MFCD18800405
• PubChem SID: 162059547
• PubChem CID: 50938275

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9165378
• LogD (pH = 7.4): 2.9165378
• Log P: 2.9165378
• Molar Refractivity: 79.8061 cm^3
• Polarizability: 30.705963 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false