The ability of the readily available, non-toxic substance metanil yellow (MJ) to stop mild steel from corroding in a solution of 1 M HCl. Potentiodynamic polarization, and electrochemical impedance spectroscopy methods were used during the experimental portion. The findings show that Metanil yellow is an effective corrosion inhibitor in acidic media, with a value of 94.22% at a low concentration of 3.10− 4 M. Energy dispersive X-ray (EDX) and scanning electron microscopy (SEM) investigations supported these findings. Different isotherm models (Langmuir, Frumkin, Temkin, and Freudlich) did a good job of simulating the adsorption behavior of this inhibitor. The theoretical portion was completed using the Gaussian 09 program and DFT at the B3LYP/6-31G (d,p) level and Monte Carlo simulations. The conclusions drawn from the experimental data are well correlated with the findings from theory.