4-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one

• ChemBase ID: 247840
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: n1c(onc1CC)C1CCC(=O)CC1
• Canonical SMILES: CCc1noc(n1)C1CCC(=O)CC1
• InChI: InChI=1S/C10H14N2O2/c1-2-9-11-10(14-12-9)7-3-5-8(13)6-4-7/h7H,2-6H2,1H3
• InChIKey: MMUFYWSXWOOCOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
• IUPAC Traditional name: 4-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
• Synonyms: 4-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one

Database IDs

• MDL Number: MFCD18335325
• PubChem SID: 164303750
• PubChem CID: 63346631

CALCULATED PROPERTIES

• Acid pKa: 19.547314
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.097504
• LogD (pH = 7.4): 2.097504
• Log P: 2.097504
• Molar Refractivity: 52.2097 cm^3
• Polarizability: 19.47843 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.193

Product Information

• Purity: 95%