| SpectraBase Compound ID | EPnf8BWJXQD |
|---|---|
| InChI | InChI=1S/C8H5NO4/c10-8-4-5-3-6(9(11)12)1-2-7(5)13-8/h1-3H,4H2 |
| InChIKey | OFONKIRKKMJQLZ-UHFFFAOYSA-N |
| Mol Weight | 179.13 g/mol |
| Molecular Formula | C8H5NO4 |
| Exact Mass | 179.021858 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HRUX9DSuxNI |
|---|---|
| Name | 5-Nitrobenzofuran-2-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 179.021857641 u |
| Formula | C8H5NO4 |
| InChI | InChI=1S/C8H5NO4/c10-8-4-5-3-6(9(11)12)1-2-7(5)13-8/h1-3H,4H2 |
| InChIKey | OFONKIRKKMJQLZ-UHFFFAOYSA-N |
| Molecular Weight | 179.131 g/mol |
| SMILES | C12=C(C=C(C=C2)N(=O)=O)CC(O1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.967543 |