![Benzo[1,3]dioxole-5-carboxylic acid (4-cyanomethylphenyl)amide](/api/spectrum/JiU3QhSYs8e/structure.png?h=300&w=458 "Benzo[1,3]dioxole-5-carboxylic acid (4-cyanomethylphenyl)amide")
| SpectraBase Compound ID | 1hR4c8nNdhm |
|---|---|
| InChI | InChI=1S/C16H12N2O3/c17-8-7-11-1-4-13(5-2-11)18-16(19)12-3-6-14-15(9-12)21-10-20-14/h1-6,9H,7,10H2,(H,18,19) |
| InChIKey | YKIVDYMGYONXET-UHFFFAOYSA-N |
| Mol Weight | 280.28 g/mol |
| Molecular Formula | C16H12N2O3 |
| Exact Mass | 280.084792 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JiU3QhSYs8e |
|---|---|
| Name | Benzo[1,3]dioxole-5-carboxylic acid (4-cyanomethylphenyl)amide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 280.084792251 u |
| Formula | C16H12N2O3 |
| InChI | InChI=1S/C16H12N2O3/c17-8-7-11-1-4-13(5-2-11)18-16(19)12-3-6-14-15(9-12)21-10-20-14/h1-6,9H,7,10H2,(H,18,19) |
| InChIKey | YKIVDYMGYONXET-UHFFFAOYSA-N |
| SMILES | C(C1=CC=2OCOC2C=C1)(NC1=CC=C(CC#N)C=C1)=O |