Crystal structure, Hirshfeld surface analysis, DFT and mol-ecular docking studies of ethyl 5-amino-2-bromo-isonicotinate.

ABSTRACT: In the title compound, C₈H₉BrN₂O₂, the C-O-C-C torsion angle between isonicotine and the ethyl group is 180.0 (2)°. Intra-molecular N-H⋯O and C-H⋯O inter-actions consolidate the mol-ecular structure. In the crystal, N-H⋯N inter-action form S(5) zigzag chains along [010]. The most significant contributions to the Hirshfeld surface arise from H⋯H (33.2%), Br⋯H/H⋯Br (20.9%), O⋯H/H⋯O (11.2%), C⋯H/H⋯C (11.1%) and N⋯H/H⋯N (10%) contacts. The topology of the three-dimensional energy frameworks was generated using the B3LYP/6-31 G(d,p) model to calculate the total inter-action energy. The net inter-action energies for the title compound are E _ele = 59.2 kJ mol^-1, E _pol = 15.5 kJ mol^-1, E

SUBMITTER: Mahadevaiah HK 

PROVIDER: S-EPMC11789189 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature