2-(3-ethyl-1,2,4-oxadiazol-5-yl)aniline

• ChemBase ID: 308453
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: c1(nc(no1)CC)c1c(N)cccc1
• Canonical SMILES: CCc1noc(n1)c1ccccc1N
• InChI: InChI=1S/C10H11N3O/c1-2-9-12-10(14-13-9)7-5-3-4-6-8(7)11/h3-6H,2,11H2,1H3
• InChIKey: URCSOIPMLRVRLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethyl-1,2,4-oxadiazol-5-yl)aniline
• IUPAC Traditional name: 2-(3-ethyl-1,2,4-oxadiazol-5-yl)aniline
• Synonyms: 2-(3-ethyl-1,2,4-oxadiazol-5-yl)aniline

Database IDs

• CAS Number: 1015846-78-2
• MDL Number: MFCD09971316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2251022
• LogD (pH = 7.4): 2.2252345
• Log P: 2.2252362
• Molar Refractivity: 65.7274 cm^3
• Polarizability: 20.45621 Å^3
• Polar Surface Area: 64.94 Å^2