| SpectraBase Spectrum ID |
9dborblzraL |
| Name |
Benzeneacetic acid, 2,2'-[(1,2-dioxo-1,2-ethanediyl)diimino]bis[5-nitro-.alpha.-oxo-, dimethyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
502.060821895 u |
| Formula |
C20H14N4O12 |
| InChI |
InChI=1S/C20H14N4O12/c1-35-19(29)15(25)11-7-9(23(31)32)3-5-13(11)21-17(27)18(28)22-14-6-4-10(24(33)34)8-12(14)16(26)20(30)36-2/h3-8H,1-2H3,(H,21,27)(H,22,28) |
| InChIKey |
CUTWZFWTTFFIAR-UHFFFAOYSA-N |
| Molecular Weight |
502.348 g/mol |
| SMILES |
C=1(C(C(=O)OC)=O)C(NC(C(NC=2C(C(C(=O)OC)=O)=CC(N(=O)=O)=CC2)=O)=O)=CC=C(N(=O)=O)C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.992039 |
![Benzeneacetic acid, 2,2'-[(1,2-dioxo-1,2-ethanediyl)diimino]bis[5-nitro-.alpha.-oxo-, dimethyl ester](/api/spectrum/9dborblzraL/structure.png?h=300&w=458 "Benzeneacetic acid, 2,2'-[(1,2-dioxo-1,2-ethanediyl)diimino]bis[5-nitro-.alpha.-oxo-, dimethyl ester")
