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

• ChemBase ID: 252941
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: n1c(noc1CCCl)c1ccc(cc1)C
• Canonical SMILES: ClCCc1onc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C11H11ClN2O/c1-8-2-4-9(5-3-8)11-13-10(6-7-12)15-14-11/h2-5H,6-7H2,1H3
• InChIKey: PEEIWKABXPGRCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11617991
• PubChem SID: 164308851
• PubChem CID: 17604996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.624747
• LogD (pH = 7.4): 3.624747
• Log P: 3.624747
• Molar Refractivity: 71.0197 cm^3
• Polarizability: 22.904703 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.602

Product Information

• Purity: 95%