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

• ChemBase ID: 81266
• Molecular Formular: C7H8Cl2N2O
• Molecular Mass: 207.05722
• Monoisotopic Mass: 206.00136825
• SMILES: n1c(C)onc1CC1C(C1)(Cl)Cl
• Canonical SMILES: Cc1onc(n1)CC1CC1(Cl)Cl
• InChI: InChI=1S/C7H8Cl2N2O/c1-4-10-6(11-12-4)2-5-3-7(5,8)9/h5H,2-3H2,1H3
• InChIKey: LTIVZCZHXZVVSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02089611
• PubChem SID: 162068385
• PubChem CID: 2777137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0262017
• LogD (pH = 7.4): 2.0262022
• Log P: 2.0262022
• Molar Refractivity: 48.0141 cm^3
• Polarizability: 17.6298 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true