| SpectraBase Spectrum ID |
7zHcZoiNtFq |
| Name |
2-(5-Methoxy-2-nitrophenyl)pentanenitrile |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
234.100442316 u |
| Formula |
C12H14N2O3 |
| InChI |
InChI=1S/C12H14N2O3/c1-3-4-9(8-13)11-7-10(17-2)5-6-12(11)14(15)16/h5-7,9H,3-4H2,1-2H3 |
| InChIKey |
CUJVBKMJOYZJPR-UHFFFAOYSA-N |
| Molecular Weight |
234.255 g/mol |
| SMILES |
C=1(N(=O)=O)C(=CC(=CC1)OC)C(C#N)CCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.821355 |
