3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]benzonitrile

• ChemBase ID: 803258
• Molecular Formular: C10H8N4O
• Molecular Mass: 200.19672
• Monoisotopic Mass: 200.0698109
• SMILES: c1(cc(ccc1)c1oc(nn1)CN)C#N
• Canonical SMILES: NCc1nnc(o1)c1cccc(c1)C#N
• InChI: InChI=1S/C10H8N4O/c11-5-7-2-1-3-8(4-7)10-14-13-9(6-12)15-10/h1-4H,6,12H2
• InChIKey: KJHQKXGHFZVPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]benzonitrile
• IUPAC Traditional name: 3-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]benzonitrile
• Synonyms: 3-[5-(AMINOMETHYL)-1,3,4-OXADIAZOL-2-YL]BENZONITRILE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6405082
• LogD (pH = 7.4): -0.17203976
• Log P: 0.034486867
• Molar Refractivity: 65.6072 cm^3
• Polarizability: 20.915257 Å^3
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%