| SpectraBase Spectrum ID |
AuxSIjgjIMT |
| Name |
Diethyl 1,3-dihydro-3-methyl-8-nitro-2-benzoxepine-1,4-dicarboxylate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
349.116151949 u |
| Formula |
C17H19NO7 |
| InChI |
InChI=1S/C17H19NO7/c1-4-23-16(19)13-8-11-6-7-12(18(21)22)9-14(11)15(25-10(13)3)17(20)24-5-2/h6-10,15H,4-5H2,1-3H3 |
| InChIKey |
VIOUZCLLUPKHSM-UHFFFAOYSA-N |
| Molecular Weight |
349.339 g/mol |
| SMILES |
C1(OC(C=2C(C=C1C(=O)OCC)=CC=C(C2)[N+](=O)[O-])C(=O)OCC)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.957431 |
