5-(chloromethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 272671
• Molecular Formular: C10H8Cl2N2O
• Molecular Mass: 243.08932
• Monoisotopic Mass: 242.00136825
• SMILES: n1c(noc1CCl)Cc1cc(Cl)ccc1
• Canonical SMILES: ClCc1onc(n1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C10H8Cl2N2O/c11-6-10-13-9(14-15-10)5-7-2-1-3-8(12)4-7/h1-4H,5-6H2
• InChIKey: PEEXHHSIMPHCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole
• Synonyms: 5-(chloromethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD11205879
• PubChem SID: 164328581
• PubChem CID: 43152194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4611256
• LogD (pH = 7.4): 3.4611256
• Log P: 3.4611256
• Molar Refractivity: 60.0191 cm^3
• Polarizability: 22.412247 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%