The emergence of life remains a profoundly intriguing scientific question. Understanding the chemical processes that led to life's inception is vital to unravelling this mystery. Recent discoveries of C 2 H 3 NO isomers in the interstellar medium have stimulated further exploration into their chemistry. In this study, we use density functional theory to probe the potential energy surface of C 2 H 3 NO isomers, resulting in the identification of 33 isomers, with eleven low-lying isomers found to have relative energies below 50 kcal mol −1 . To explore potential reaction pathways, we performed a bimolecular reaction analysis with HCN and H 2 CO using an artificial force-induced approach for the automated search and location of minimum energy paths and transition states. Our results predict Oxiran-2-ylazanide (9) and isocyanomethanol (48) to be the kinetically favored products. Our study serves as a significant contribution to the understanding of prebiotic chemistry and offers a crucial step toward unveiling the chemical processes that might have led to life's emergence in the universe.