2-(chloromethyl)-5-(naphthalen-2-yl)-1,3,4-oxadiazole

• ChemBase ID: 84725
• Molecular Formular: C13H9ClN2O
• Molecular Mass: 244.67636
• Monoisotopic Mass: 244.0403406
• SMILES: n1c(c2cc3c(cc2)cccc3)oc(n1)CCl
• Canonical SMILES: ClCc1nnc(o1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H9ClN2O/c14-8-12-15-16-13(17-12)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
• InChIKey: UMNGOHKHXNBZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(naphthalen-2-yl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(naphthalen-2-yl)-1,3,4-oxadiazole
• Synonyms: 2-(chloromethyl)-5-(2-naphthyl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD01313793
• PubChem SID: 162071841
• PubChem CID: 2794880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6293411
• LogD (pH = 7.4): 2.6293411
• Log P: 2.6293411
• Molar Refractivity: 77.7293 cm^3
• Polarizability: 26.880592 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true