5-(cyclohex-3-en-1-yl)-3-methyl-1,2,4-oxadiazole

• ChemBase ID: 116030
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: n1c(onc1C)C1CC=CCC1
• Canonical SMILES: Cc1noc(n1)C1CCC=CC1
• InChI: InChI=1S/C9H12N2O/c1-7-10-9(12-11-7)8-5-3-2-4-6-8/h2-3,8H,4-6H2,1H3
• InChIKey: GFMFCDINWMXXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohex-3-en-1-yl)-3-methyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(cyclohex-3-en-1-yl)-3-methyl-1,2,4-oxadiazole
• Synonyms: 5-cyclohex-3-en-1-yl-3-methyl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD21091815
• PubChem SID: 162100816
• PubChem CID: 52993098

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1911156
• LogD (pH = 7.4): 2.1911159
• Log P: 2.1911159
• Molar Refractivity: 48.058 cm^3
• Polarizability: 17.208504 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.137

Product Information

• Purity: 95+%