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
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Chemical structure C<sub>11</sub>H<sub>13</sub>N<sub>5</sub>O<sub>5</sub>

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Chemical Information

Calculated using the Chemistry Development Kit 2.12
Molecular Formula C11H13N5O5
Molecular Weight 295.25 g/mol
Exact Mass 295.0917 Da
InChI
InChI=1S/C11H13N5O5/c12-15-13-5-10(18)14-9(6-17)11(19)7-1-3-8(4-2-7)16(20)21/h1-4,9,11,17,19H,5-6H2,(H,14,18)/t9-,11-/m1/s1
InChIKey
SGRUZFCHLOFYHZ-MWLCHTKSSA-N
SMILES
C1=C(C=CC(=C1)[N+](=O)[O-])[C@H]([C@@H](CO)NC(=O)CN=[N+]=[N-])O
Number of Atoms 34
Number of H-Bond Acceptors 6
Number of H-Bond Donors 3
Atoms in the Largest π-System 9
XLogP -1.4
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