{[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}dimethylamine

• ChemBase ID: 86418
• Molecular Formular: C11H11Cl2N3O
• Molecular Mass: 272.13054
• Monoisotopic Mass: 271.02791735
• SMILES: n1c(CN(C)C)onc1c1c(cccc1Cl)Cl
• Canonical SMILES: CN(Cc1onc(n1)c1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C11H11Cl2N3O/c1-16(2)6-9-14-11(15-17-9)10-7(12)4-3-5-8(10)13/h3-5H,6H2,1-2H3
• InChIKey: NDJKXVVIHNEDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}dimethylamine
• IUPAC Traditional name: {[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}dimethylamine
• Synonyms: N-{[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-dimethylamine

Database IDs

• MDL Number: MFCD02090415
• PubChem SID: 162073534
• PubChem CID: 2798841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7658509
• LogD (pH = 7.4): 3.1982872
• Log P: 3.375719
• Molar Refractivity: 79.5645 cm^3
• Polarizability: 26.581753 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true