| SpectraBase Compound ID | JhR0kIyqKE4 |
|---|---|
| InChI | InChI=1S/C9H8N4O3/c10-8-5-9(14)12(11-8)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2,(H2,10,11) |
| InChIKey | GMOVHLZDVIVTAW-UHFFFAOYSA-N |
| Mol Weight | 220.19 g/mol |
| Molecular Formula | C9H8N4O3 |
| Exact Mass | 220.05964 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Ny3n8aPLPd |
|---|---|
| Name | 3H-Pyrazol-3-one, 5-amino-2,4-dihydro-2-(4-nitrophenyl)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 220.059640131 u |
| Formula | C9H8N4O3 |
| InChI | InChI=1S/C9H8N4O3/c10-8-5-9(14)12(11-8)6-1-3-7(4-2-6)13(15)16/h1-4H,5H2,(H2,10,11) |
| InChIKey | GMOVHLZDVIVTAW-UHFFFAOYSA-N |
| SMILES | C1(N)=NN(C2=CC=C(C=C2)N(=O)=O)C(C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.909276 |