| SpectraBase Spectrum ID |
CG71prOjZDW |
| Name |
(7-Nitro-2,5-dioxo-2,3,4,5-tetrahydro-1H-benzo[E][1,4]diazepin-3-yl)-acetic acid |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
279.049135016 u |
| Formula |
C11H9N3O6 |
| InChI |
InChI=1S/C11H9N3O6/c15-9(16)4-8-11(18)12-7-2-1-5(14(19)20)3-6(7)10(17)13-8/h1-3,8H,4H2,(H,12,18)(H,13,17)(H,15,16) |
| InChIKey |
RRNNBYVVOQSWAJ-UHFFFAOYSA-N |
| Molecular Weight |
279.208 g/mol |
| SMILES |
C1=C(C=C2C(=C1)NC(=O)C(NC2=O)CC(O)=O)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.990353 |
![(7-Nitro-2,5-dioxo-2,3,4,5-tetrahydro-1H-benzo[E][1,4]diazepin-3-yl)-acetic acid](/api/spectrum/CG71prOjZDW/structure.png?h=300&w=458 "(7-Nitro-2,5-dioxo-2,3,4,5-tetrahydro-1H-benzo[E][1,4]diazepin-3-yl)-acetic acid")
