5-(1-chloroethyl)-3-cyclopropyl-1,2,4-oxadiazole

• ChemBase ID: 254513
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: n1c(noc1C(Cl)C)C1CC1
• Canonical SMILES: CC(c1onc(n1)C1CC1)Cl
• InChI: InChI=1S/C7H9ClN2O/c1-4(8)7-9-6(10-11-7)5-2-3-5/h4-5H,2-3H2,1H3
• InChIKey: CPBXBALGEBUGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912724
• PubChem SID: 164310423
• PubChem CID: 43113902

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3305132
• LogD (pH = 7.4): 2.3305132
• Log P: 2.3305132
• Molar Refractivity: 42.3855 cm^3
• Polarizability: 15.765442 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.298

Product Information

• Purity: 95%