| SpectraBase Spectrum ID |
LTs4oMe1Tle |
| Name |
1,3-Benzenedicarboxylic acid, 5-(1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl)-, dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
389.089937201 u |
| Formula |
C22H15NO6 |
| InChI |
InChI=1S/C22H15NO6/c1-28-21(26)13-9-14(22(27)29-2)11-15(10-13)23-19(24)16-7-3-5-12-6-4-8-17(18(12)16)20(23)25/h3-11H,1-2H3 |
| InChIKey |
NJQSHHYNBKJNAS-UHFFFAOYSA-N |
| Molecular Weight |
389.363 g/mol |
| SMILES |
COC(=O)C1=CC(=CC(=C1)C(=O)OC)N1C(=O)C2=CC=CC=3C=CC=C(C1=O)C23 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.814334 |
![1,3-Benzenedicarboxylic acid, 5-(1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl)-, dimethyl ester](/api/spectrum/LTs4oMe1Tle/structure.png?h=300&w=458 "1,3-Benzenedicarboxylic acid, 5-(1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl)-, dimethyl ester")
