5-methyl-2-(trichloromethyl)-1,3-oxazolidin-4-one

• ChemBase ID: 87135
• Molecular Formular: C5H6Cl3NO2
• Molecular Mass: 218.46564
• Monoisotopic Mass: 216.94641148
• SMILES: N1C(C(Cl)(Cl)Cl)OC(C1=O)C
• Canonical SMILES: CC1OC(NC1=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C5H6Cl3NO2/c1-2-3(10)9-4(11-2)5(6,7)8/h2,4H,1H3,(H,9,10)
• InChIKey: POJOLBZNOBOLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(trichloromethyl)-1,3-oxazolidin-4-one
• IUPAC Traditional name: 5-methyl-2-(trichloromethyl)-1,3-oxazolidin-4-one
• Synonyms: 5-methyl-2-(trichloromethyl)-1,3-oxazolan-4-one

Database IDs

• MDL Number: MFCD00110826
• PubChem SID: 162074251
• PubChem CID: 305262

CALCULATED PROPERTIES

• Acid pKa: 6.688393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2934674
• LogD (pH = 7.4): 0.72941804
• Log P: 1.3175396
• Molar Refractivity: 43.033 cm^3
• Polarizability: 17.009884 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true