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2-Nitrobenzohydrazide was efficiently synthesized in two steps by the esterification of 2- nitrobenzoic acid followed by the treatment with hydrazine hydrate in methanol. The structure of 2- nitrobenzohydrazide was established by modern spectro-analytical techniques including FTIR, 1H and 13C-NMR spectroscopy and unequivocally confirmed by single crystal X-ray diffraction data. 2-Nitrobenzohydrazide crystallized in orthorhombic space group P 21 21 21 with unit cell dimensions a = 4.9764(4) Å, b = 12.5280 (3) Å, c = 12.8512(1) Å, α = β = γ = 90°. A combination of N-H...N and N-H...O hydrogen bonds stabilized the crystal packing of 3. The synthesized compound 3 was assessed as urease inhibitor against Jack bean urease and the results revealed good inhibitory potency with an IC50 value of 4.25 ± 0.08 μM. This inhibition strength was 5-fold higher compared to the reference inhibitor thiourea (IC50 = 21.00 ± 0.11 μM). The molecular docking studies of the synthesized inhibitor 3 inside the active pocket of urease revealed several important binding interactions. [ABSTRACT FROM AUTHOR]