| SpectraBase Spectrum ID |
5O9DdXMAttn |
| Name |
Pyrrolo[3,4-C]pyrrole-1-carbonitrile, octahydro-5-methyl-4,6-dioxo-3-phenyl-, (1.alpha.,3.beta.,3A.alpha.,6A.alpha.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
255.100776669 u |
| Formula |
C14H13N3O2 |
| InChI |
InChI=1S/C14H13N3O2/c1-17-13(18)10-9(7-15)16-12(11(10)14(17)19)8-5-3-2-4-6-8/h2-6,9-12,16H,1H3/t9-,10-,11-,12-/m0/s1 |
| InChIKey |
ALBFDIYKDXQMBO-BJDJZHNGSA-N |
| Molecular Weight |
255.277 g/mol |
| SMILES |
[C@@]12([C@@](C(=O)N(C2=O)C)([C@](C#N)(N[C@]1(C1=CC=CC=C1)[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.959575 |
![Pyrrolo[3,4-c]pyrrole-1-carbonitrile, octahydro-5-methyl-4,6-dioxo-3-phenyl-, (1.alpha.,3.beta.,3a.alpha.,6a.alpha.)-](/api/spectrum/5O9DdXMAttn/structure.png?h=300&w=458 "Pyrrolo[3,4-c]pyrrole-1-carbonitrile, octahydro-5-methyl-4,6-dioxo-3-phenyl-, (1.alpha.,3.beta.,3a.alpha.,6a.alpha.)-")
