5-cyclohexyl-2,3-dihydro-1,3,4-oxadiazol-2-one

• ChemBase ID: 799878
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: o1c(=O)[nH]nc1C1CCCCC1
• Canonical SMILES: O=c1[nH]nc(o1)C1CCCCC1
• InChI: InChI=1S/C8H12N2O2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,11)
• InChIKey: PGQJIMPLNZYOGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclohexyl-2,3-dihydro-1,3,4-oxadiazol-2-one
• IUPAC Traditional name: 5-cyclohexyl-3H-1,3,4-oxadiazol-2-one
• Synonyms: 5-cyclohexyl-1,3,4-oxadiazol-2(3H)-one

Database IDs

• CAS Number: 83925-65-9

CALCULATED PROPERTIES

• Acid pKa: 7.6319327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9181097
• LogD (pH = 7.4): 1.7486765
• Log P: 1.9209378
• Molar Refractivity: 42.418 cm^3
• Polarizability: 16.685751 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%