| SpectraBase Spectrum ID |
1iBpxlql6x8 |
| Name |
5,6-Dimethyl-2-(2-nitro-phenyl)-3A,4,7,7A-tetrahydro-isoindole-1,3-dione |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
300.111006999 u |
| Formula |
C16H16N2O4 |
| InChI |
InChI=1S/C16H16N2O4/c1-9-7-11-12(8-10(9)2)16(20)17(15(11)19)13-5-3-4-6-14(13)18(21)22/h3-6,11-12H,7-8H2,1-2H3 |
| InChIKey |
IFJWSFZAKJMGQO-UHFFFAOYSA-N |
| SMILES |
C=1C=CC(N(=O)=O)=C(N2C(C3CC(C)=C(CC3C2=O)C)=O)C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.966633 |
