5-(1-chloroethyl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 254483
• Molecular Formular: C7H11ClN2O
• Molecular Mass: 174.62804
• Monoisotopic Mass: 174.05599066
• SMILES: n1c(onc1C(C)C)C(Cl)C
• Canonical SMILES: CC(c1noc(n1)C(Cl)C)C
• InChI: InChI=1S/C7H11ClN2O/c1-4(2)6-9-7(5(3)8)11-10-6/h4-5H,1-3H3
• InChIKey: UPWCEHOTWIZDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-chloroethyl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-chloroethyl)-3-isopropyl-1,2,4-oxadiazole
• Synonyms: 5-(1-chloroethyl)-3-isopropyl-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD09802198
• PubChem SID: 164310393
• PubChem CID: 19764164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8009474
• LogD (pH = 7.4): 2.8009474
• Log P: 2.8009474
• Molar Refractivity: 44.1877 cm^3
• Polarizability: 16.46844 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.782

Product Information

• Purity: 95%