| SpectraBase Spectrum ID |
4q8kZbEDchl |
| Name |
1,2-Benzenedicarbonitrile, 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
391.128054043 u |
| Formula |
C20H17N5O4 |
| InChI |
InChI=1S/C20H17N5O4/c21-10-15-8-17(18(25(26)27)9-16(15)11-22)24-5-3-23(4-6-24)12-14-1-2-19-20(7-14)29-13-28-19/h1-2,7-9H,3-6,12-13H2 |
| InChIKey |
IJDBFBUTFHHDRX-UHFFFAOYSA-N |
| Molecular Weight |
391.387 g/mol |
| SMILES |
C1(N(=O)=O)=C(N2CCN(CC2)CC2=CC3=C(OCO3)C=C2)C=C(C(=C1)C#N)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.93557 |
![1,2-Benzenedicarbonitrile, 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-](/api/spectrum/4q8kZbEDchl/structure.png?h=300&w=458 "1,2-Benzenedicarbonitrile, 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-")
