N-(2-methyl-5-nitro-phenyl)benzamide (N2M5NPBA) compound was synthesized by benzoylation of 2-methyl-5-nitroaniline. N2M5NPBA single crystal was grown by slow evaporation technique using DMSO as solvent. Single crystal X-ray diffraction study of N2M5NPBA crystal have monoclinic system under space group P2_1/C with the lattice parameters a = 4.9490 Å, b = 10.1916 Å, c = 24.969 Å, α = γ = 90°, β = 91° and V = 1259.1 ų. Nitro and amide functional groups presence in N2M5NPBA crystal was identified in FT-IR spectral characterization. The molecular geometry of title molecule was optimized and theoretical analysis was performed by density functional theory (DFT) using B3LYP/6-311++G (d, p) basis set. UV-Visible spectrum analysis of N2M5NPBA predict the cut-off wavelength was 278 nm (bandgap energy ~4.19 eV). ¹H & ¹³C NMR spectrum were recorded the grown N2M5NPBA crystal to confirm the chemical structure. The thermal intransigence of the grown N2M5NPBA crystal was determined by the TGA (thermal stability up to 528 K) and accurate melting point was confirmed from DSC. The absence of phase transformation was confirmed by TG-DTA analysis. The second harmonic generation (SHG) efficiency of N2M5NPBA single crystal was evaluated by Kurtz-Perry powder test and the outcome of N2M5NPBA crystal is 2.2 times higher than that of KDP crystal.

N-(2-甲基-5-硝基-苯基)苯甲酰胺(N2M5NPBA)化合物是通过2-甲基-5-硝基苯胺的苯甲酰化合成的。N2M5NPBA 单晶是通过缓慢蒸发技术使用 DMSO 作为溶剂生长的。N2M5NPBA晶体的单晶X射线衍射研究在空间群P 2 _1/C下具有单斜晶系，晶格参数a = 4.9490 Å, b = 10.1916 Å, c = 24.969 Å, α = γ = 90°, β = 91 ° 和 V = 1259.1 Å ³. N2M5NPBA 晶体中存在的硝基和酰胺官能团在 FT-IR 光谱表征中得到鉴定。优化了标题分子的分子几何结构，并使用 B3LYP/6-311++G (d, p) 基组通过密度泛函理论 (DFT) 进行了理论分析。N2M5NPBA 的紫外-可见光谱分析预测截止波长为 278 nm（带隙能量 ~4.19 eV）。¹小时 & ¹³C NMR谱记录生长的N2M5NPBA晶体以确认化学结构。生长的 N2M5NPBA 晶体的热不变性由 TGA（热稳定性高达 528 K）确定，准确的熔点由 DSC 确认。通过TG-DTA分析证实没有相变。N2M5NPBA单晶的二次谐波产生(SHG)效率通过Kurtz-Perry粉试验评价，N2M5NPBA单晶的结果是KDP单晶的2.2倍。