| SpectraBase Spectrum ID |
5jExmCwnjpC |
| Name |
6,8-Diamino-2,3-dihydro-2-(4''-nitrophenyl)-4-(4'-nitrostyryl)-1H-pyrimido[4,5-B]-[1,4]diazepine |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
446.145101088 u |
| Formula |
C21H18N8O4 |
| InChI |
InChI=1S/C21H18N8O4/c22-17-11-18(23)26-21-19(25-17)16(10-3-12-1-6-14(7-2-12)28(30)31)24-20(27-21)13-4-8-15(9-5-13)29(32)33/h1-11,20,24H,23H2,(H2,22,25)(H,26,27)/b10-3+ |
| InChIKey |
OSZPVGSFEBQDJF-XCVCLJGOSA-N |
| Molecular Weight |
446.427 g/mol |
| SMILES |
C=12C(=NC(N)=CC(=N2)N)NC(NC1\C=C\C=1C=CC(N(=O)=O)=CC1)C=1C=CC(N(=O)=O)=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.956357 |
![6,8-Diamino-2,3-dihydro-2-(4''-nitrophenyl)-4-(4'-nitrostyryl)-1H-pyrimido[4,5-B]-[1,4]diazepine](/api/spectrum/5jExmCwnjpC/structure.png?h=300&w=458 "6,8-Diamino-2,3-dihydro-2-(4''-nitrophenyl)-4-(4'-nitrostyryl)-1H-pyrimido[4,5-B]-[1,4]diazepine")
