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

• ChemBase ID: 308425
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1c(onc1C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1onc(n1)C
• InChI: InChI=1S/C9H9N3O/c1-6-11-9(13-12-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3
• InChIKey: UBQBMEOGPUBDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76629-35-1
• MDL Number: MFCD09971311

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5747344
• LogD (pH = 7.4): 1.576247
• Log P: 1.5762663
• Molar Refractivity: 61.1005 cm^3
• Polarizability: 18.616575 Å^3
• Polar Surface Area: 64.94 Å^2