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

• ChemBase ID: 252798
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: n1c(noc1C(Cl)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)C(Cl)C
• InChI: InChI=1S/C11H11ClN2O/c1-7-5-3-4-6-9(7)10-13-11(8(2)12)15-14-10/h3-6,8H,1-2H3
• InChIKey: NIWIXPKJSHGGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13358693
• PubChem SID: 164308708
• PubChem CID: 43089387

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9584625
• LogD (pH = 7.4): 3.9584625
• Log P: 3.9584625
• Molar Refractivity: 70.8142 cm^3
• Polarizability: 22.985579 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.882

Product Information

• Purity: 95%