Molecular docking, quantum chemical computational and vibrational studies on bicyclic heterocycle "6-nitro-2,3-dihydro-1,4-benzodioxine": Anti-cancer agent.

The heterocyclic aromatic compounds are primarily used to make pharmaceutical and agrochemicals. In addition, these compounds can be chosen as antioxidants, corrosion inhibitors, electro and opto-electronic devices, polymer material, dye stuff, developers, etc. On the account of this, the heterocyclic aromatic 6-nitro-2,3-dihydro-1,4-benzodioxine (6N3DB) was chosen and the structure is optimized to predict the important properties of it.