5-(chloromethyl)-3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1,2,4-oxadiazole

• ChemBase ID: 81978
• Molecular Formular: C6H4Cl2N4O2
• Molecular Mass: 235.02756
• Monoisotopic Mass: 233.97113075
• SMILES: n1c(c2noc(n2)CCl)nc(o1)CCl
• Canonical SMILES: ClCc1onc(n1)c1noc(n1)CCl
• InChI: InChI=1S/C6H4Cl2N4O2/c7-1-3-9-5(11-13-3)6-10-4(2-8)14-12-6/h1-2H2
• InChIKey: KDOAVZCXUFQSTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-1,2,4-oxadiazole
• Synonyms: 3,3'-Bis(5-chloromethyl-1,2,4-oxadiazole)

Database IDs

• MDL Number: MFCD00297361
• PubChem SID: 162069097
• PubChem CID: 2735515

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.243112
• LogD (pH = 7.4): 2.243112
• Log P: 2.243112
• Molar Refractivity: 71.364 cm^3
• Polarizability: 17.983397 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108°C

Safety Information

• Storage Warning: Irritant