| SpectraBase Compound ID | 3NCXrURJX2n |
|---|---|
| InChI | InChI=1S/C8H8N2O2/c11-10(12)8-2-1-6-4-9-5-7(6)3-8/h1-3,9H,4-5H2 |
| InChIKey | UYSFPRNOPWMPJW-UHFFFAOYSA-N |
| Mol Weight | 164.16 g/mol |
| Molecular Formula | C8H8N2O2 |
| Exact Mass | 164.058578 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4rXdHOdDyDG |
|---|---|
| Name | 5-Nitro-2,3-dihydro-1H-isoindole |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 164.058577504 u |
| Formula | C8H8N2O2 |
| InChI | InChI=1S/C8H8N2O2/c11-10(12)8-2-1-6-4-9-5-7(6)3-8/h1-3,9H,4-5H2 |
| InChIKey | UYSFPRNOPWMPJW-UHFFFAOYSA-N |
| SMILES | C1(=CC=C2C(=C1)CNC2)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.944564 |