Experimental and DFT studies on the regioselective methanolysis of 5-azido-9-oxabicyclo[6.1.0]nonan-4-yl 4-nitrobenzoate isomers
İlknur Polat, Selçuk Eşsiz and Emine Salamci
Beilstein J. Org. Chem. 2026, 22, 547–556.
https://doi.org/10.3762/bjoc.22.40
Chemical Information
Calculated using the Chemistry Development Kit 2.12
| Molecular Formula | C20H22ClN5O2 |
| Molecular Weight | 399.87 g/mol |
| Exact Mass | 399.1462 Da |
| InChI |
InChI=1S/C20H22ClN5O2/c1-28-19-12-18(24-25-22)17(21)11-16(19)20(27)23-15-7-9-26(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3,(H,23,27)
|
| InChIKey |
CKKHIIXHAWWTNP-UHFFFAOYSA-N
|
| SMILES |
COC1=C(C=C(C(=C1)N=[N+]=[N-])Cl)C(=O)NC2CCN(CC2)CC3=CC=CC=C3
|
| Number of Atoms | 50 |
| Number of H-Bond Acceptors | 6 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 13 |
| XLogP | 2.8 |
