| SpectraBase Compound ID | LgfCaBzn4xj |
|---|---|
| InChI | InChI=1S/C7H3BrN2O2/c8-6-1-5(4-9)2-7(3-6)10(11)12/h1-3H |
| InChIKey | RQGCXODNTLHVQJ-UHFFFAOYSA-N |
| Mol Weight | 227.02 g/mol |
| Molecular Formula | C7H3BrN2O2 |
| Exact Mass | 225.93779 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KeuaIOCNqj7 |
|---|---|
| Name | 3-Bromo-5-nitrobenzonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 225.937790343 u |
| Formula | C7H3BrN2O2 |
| InChI | InChI=1S/C7H3BrN2O2/c8-6-1-5(4-9)2-7(3-6)10(11)12/h1-3H |
| InChIKey | RQGCXODNTLHVQJ-UHFFFAOYSA-N |
| Molecular Weight | 227.017 g/mol |
| SMILES | C1(Br)=CC(=CC(=C1)C#N)N(=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.93693 |