The title compound [systematic name: 1-(2-nitrophenyl)pyrrole-2,5-dione], C 10 H 6 N 2 O 4 , crystallizes in the monoclinic system (space group P 2 1 / n ) with two molecules in the asymmetric unit, which are linked by C—H...O hydrogen bonds. Hirshfeld surface analysis showed that the most significant contributions to the crystal packing are from H...O/O...H, H...C/C...H and H...H interactions, which contribute 54.7%, 15.2% and 15.6%, respectively. A DFT study was conducted using three different levels of theory [(B3LYP/6–311+G( d,p ), wB97XD/Def2TZVPP and LC-wpbe/6–311( 2 d,2p )] in order to determine the stability, structural and electronic properties of the title molecule with a view to its potential applications and photochemical and copolymer properties.