© 2021In the present work, a newly synthesized compound, named ethyl 2-(3-methyl-2-oxo-1,2-dihydroquinixalin-1-yl)acetate(EMOqA) was successfully synthesized and characterized using 1H NMR, 13C NMR and FTIR spectroscopy. Single-crystal X-ray crystallography was used to establish the molecular and crystal structure of EMOqA, and CrystalExplorer was used to perform Hirshfeld surface (HS) analyses. Its inhibition performance for mild steel (MS) in acidic medium 1 M HCl has been studied by utilizing a combination of experimental and computational methods. The electrochemical techniques were carried out by an electrochemical impedance spectroscopy (EIS), and polarization curves (PC) measurements. The EMOqA exhibits a high corrosion inhibition efficiency of 90.9% with 1 mM at 298 K. Adsorption of EMOqA on the mild steel surface followed the Langmuir isotherm. The polarization curves measurement illustrates the mixed type behavior of EMOqA. Density Functional Theory (DFT) calculations and Molecular Dynamics simulations(MDs) of EMOqA were used to get a better understanding of structural and electronic impacts on anticorrosion capabilities, as well as to envision interactions of the studied inhibitor with metal surface atoms and corrosive species.