3-(2-iodoacetyl)-1,3-oxazolidin-2-one

• ChemBase ID: 240494
• Molecular Formular: C5H6INO3
• Molecular Mass: 255.01051
• Monoisotopic Mass: 254.93924106
• SMILES: N1(C(=O)OCC1)C(=O)CI
• Canonical SMILES: ICC(=O)N1CCOC1=O
• InChI: InChI=1S/C5H6INO3/c6-3-4(8)7-1-2-10-5(7)9/h1-3H2
• InChIKey: NMIHIMFJGQBLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-iodoacetyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-iodoacetyl)-1,3-oxazolidin-2-one
• Synonyms: 3-(2-iodoacetyl)-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD20415293
• PubChem SID: 164296404
• PubChem CID: 11414154

CALCULATED PROPERTIES

• Acid pKa: 19.783876
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5753231
• LogD (pH = 7.4): 0.5753231
• Log P: 0.5753231
• Molar Refractivity: 41.6669 cm^3
• Polarizability: 16.710478 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.338

Product Information

• Purity: 95%