1-chloro-2,4-dinitro benzene molecule used in the preparation of many diverse organic molecules and biologically active molecules in recent years. Our present investigation includes the preparation of a new type of molecular salt from the ethanolic solution of 1-chloro-2,4-dinitro benzene, 1,3-dimethyl barbituric acid containing active methylene group, and imidazole . The crystal structure were confirmed by X- ray diffraction analysis. In the title molecular salt, a cation, an anion, and a

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... molecule are linked by hydrogen bonds.The synthesized molecule crystallizes in the monoclinic system with p 2 1/n space group. The packing pattern of synthesized complex includes 3 ring motifs as R45 (19), R55 (30), and R22 (8). Fourier transform infrared spectroscopic analysis (FT-IR) indicates the absence of chlorine in the crystal. The corresponding peaks for chlorine atom is absent in this crystal. The complex has been further characterized through UV-Visible, 1H-NMR, 13C-NMR spectroscopy. The small red spot in Hirshfeld surfaces indicates the presence of C-H...π interactions in this crystal. Fingerprint plots of Hirshfeld surfaces were used to detect and examine the percentage of hydrogen- bonding interactions. From molecular interactions, the percentage of O...H ﴾23.4%) hydrogen bonding interactions appear as a sharp spike in the 2D fingerprint plots. The third-order nonlinear optical properties like nonlinear refractive index (n2), absorption co-efficient (β) and third order nonlinear susceptibility (χ (3)) have been determined by Z- scan technique using He-Ne laser at 633nm.