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

• ChemBase ID: 261117
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1c(noc1c1cc(N)ccc1)C1CC1
• Canonical SMILES: Nc1cccc(c1)c1onc(n1)C1CC1
• InChI: InChI=1S/C11H11N3O/c12-9-3-1-2-8(6-9)11-13-10(14-15-11)7-4-5-7/h1-3,6-7H,4-5,12H2
• InChIKey: UWYNESDENROIHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11117367
• PubChem SID: 164317027
• PubChem CID: 29032331

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.289882
• LogD (pH = 7.4): 2.2914436
• Log P: 2.2914634
• Molar Refractivity: 68.4997 cm^3
• Polarizability: 21.570066 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.319

Product Information

• Purity: 95%