Alkorta, Ibon published the artcileA Theoretical Study on the Tautomerism of C-Carboxylic and Methoxycarbonyl Substituted Azoles, Product Details of C9H8N2O2, the main research area is tautomerism carboxylic methoxycarbonyl substituted azole B3LYP.
DFT calculations (B3LYP/6-31+G**) have been carried out on 106 tautomers and conformers of NH-azoles bearing CO2H and CO2CH3 groups. The following azoles systems have been studied: 2-substituted pyrroles, 2-substituted indoles, 2-substituted imidazoles, 2-substituted benzimidazoles, 4(5)-substituted imidazoles, 3(5)-substituted pyrazoles, 3-substituted indazoles (1H and 2H), 3,4(5)-substituted-1,2,3(5)-triazoles, 2,3(5)-substituted-1,2(3),4-triazoles, 4(5)-1,2,3,4(5)-tetrazoles. In the case of pyrazole, 3,5-disubstituted derivatives have also been computed, including four dimers.
Structural Chemistry published new progress about Azoles Role: PRP (Properties). 5805-53-8 belongs to class imidazoles-derivatives, name is Methyl 1H-benzo[d]imidazole-2-carboxylate, and the molecular formula is C9H8N2O2, Product Details of C9H8N2O2.
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem