Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Nippon Kagaku Zasshi called HMO [Hueckel molecular orbital] calculation and the reactivity of quinolinecarbonitriles and isoquinolinecarbonitriles with nucleophilic reagents, Author is Ide, Akio; Matsumori, Kunihiko; Ishizu, Kazuhiko; Watanabe, Hiroyasu, which mentions a compound: 1195-58-0, SMILESS is N#CC1=CC(C#N)=CN=C1, Molecular C7H3N3, SDS of cas: 1195-58-0.
Simple Hueckel MO calculations were carried out to explain the fact that the Grignard reagents attack the CN group of 2- and 4-quinolinecarbonitriles and 1- and 3-isoquinolinecarbonitriles, whereas the ring is attacked in the case of 3-quinolinecarbonitrile and 4-isoquinolinecarbonitrile. These facts could be explained by the reactivity indexes obtained with the following parameters: α + 0.5β for the Coulomg integral of N in the ring, α + 1.1β for the Coulomb integral of N of the cyano group, and 1.4β for resonance integral of the cyano group. The νCN absorption could be correlated with the π-bond order of the cyano group and the chem. shifts of H with the π-electron density (qr) by the equation: δ = 19.64 – 12.20qr. 1-Propionylisoquinoline, b5 125°, was prepared
There is still a lot of research devoted to this compound(SMILES：N#CC1=CC(C#N)=CN=C1)SDS of cas: 1195-58-0, and with the development of science, more effects of this compound(1195-58-0) can be discovered.
Reference:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts