| SpectraBase Compound ID | 3ySseVnZ7Bc |
|---|---|
| InChI | InChI=1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3 |
| InChIKey | UUYPUFCWSUBTFP-UHFFFAOYSA-N |
| Mol Weight | 178.15 g/mol |
| Molecular Formula | C8H6N2O3 |
| Exact Mass | 178.037842 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | LeokXb1RP60 |
|---|---|
| Name | 4-Methoxy-2-nitrobenzonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 178.037842058 u |
| Formula | C8H6N2O3 |
| InChI | InChI=1S/C8H6N2O3/c1-13-7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,1H3 |
| InChIKey | UUYPUFCWSUBTFP-UHFFFAOYSA-N |
| SMILES | C1(N(=O)=O)=C(C=CC(=C1)OC)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.902619 |