3-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile

• ChemBase ID: 803168
• Molecular Formular: C10H5N3O2
• Molecular Mass: 199.1656
• Monoisotopic Mass: 199.03817642
• SMILES: c1(cc(ccc1)c1noc(n1)C=O)C#N
• Canonical SMILES: O=Cc1onc(n1)c1cccc(c1)C#N
• InChI: InChI=1S/C10H5N3O2/c11-5-7-2-1-3-8(4-7)10-12-9(6-14)15-13-10/h1-4,6H
• InChIKey: OTVZLHHHSHCKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile
• IUPAC Traditional name: 3-(5-formyl-1,2,4-oxadiazol-3-yl)benzonitrile
• Synonyms: 3-(5-FORMYL-1,2,4-OXADIAZOL-3-YL)BENZONITRILE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.492071
• LogD (pH = 7.4): 2.492071
• Log P: 2.492071
• Molar Refractivity: 63.8548 cm^3
• Polarizability: 19.484118 Å^3
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%