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

• ChemBase ID: 247266
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: n1c(onc1C)C1CCC(=O)CC1
• Canonical SMILES: O=C1CCC(CC1)c1onc(n1)C
• InChI: InChI=1S/C9H12N2O2/c1-6-10-9(13-11-6)7-2-4-8(12)5-3-7/h7H,2-5H2,1H3
• InChIKey: IKBWGTJNGDKJTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18335263
• PubChem SID: 164303176
• PubChem CID: 63346585

CALCULATED PROPERTIES

• Acid pKa: 19.541525
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4485339
• LogD (pH = 7.4): 1.4485339
• Log P: 1.4485339
• Molar Refractivity: 47.5828 cm^3
• Polarizability: 17.651363 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.336

Product Information

• Purity: 95%