| SpectraBase Spectrum ID |
BXnzDJT3u2Z |
| Name |
Hexahydro-2-[nitro(4-methylbenzoyl)methylene]-1H-1,3-diazepine |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
275.126991416 u |
| Formula |
C14H17N3O3 |
| InChI |
InChI=1S/C14H17N3O3/c1-10-4-6-11(7-5-10)13(18)12(17(19)20)14-15-8-2-3-9-16-14/h4-7,15-16H,2-3,8-9H2,1H3 |
| InChIKey |
ONLQDZWDMNRXTC-UHFFFAOYSA-N |
| SMILES |
C(N(=O)=O)(=C1NCCCCN1)C(C=1C=CC(=CC1)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.810097 |
![Hexahydro-2-[nitro(4-methylbenzoyl)methylene]-1H-1,3-diazepine](/api/spectrum/BXnzDJT3u2Z/structure.png?h=300&w=458 "Hexahydro-2-[nitro(4-methylbenzoyl)methylene]-1H-1,3-diazepine")
