![2-{[(2E)-2-cyano-3-(3-pyridinyl)-2-propenoyl]amino}benzoic acid](/api/spectrum/As6hd5XLFoB/structure.png?h=300&w=458 "2-{[(2E)-2-cyano-3-(3-pyridinyl)-2-propenoyl]amino}benzoic acid")
| SpectraBase Compound ID | H5We48I4YUk |
|---|---|
| InChI | InChI=1S/C16H11N3O3/c17-9-12(8-11-4-3-7-18-10-11)15(20)19-14-6-2-1-5-13(14)16(21)22/h1-8,10H,(H,19,20)(H,21,22)/b12-8+ |
| InChIKey | TYSPKTQSWCOPEQ-XYOKQWHBSA-N |
| Mol Weight | 293.28 g/mol |
| Molecular Formula | C16H11N3O3 |
| Exact Mass | 293.080041 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | As6hd5XLFoB |
|---|---|
| Name | 2-{[(2E)-2-cyano-3-(3-pyridinyl)-2-propenoyl]amino}benzoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 293.080041223 u |
| Formula | C16H11N3O3 |
| InChI | InChI=1S/C16H11N3O3/c17-9-12(8-11-4-3-7-18-10-11)15(20)19-14-6-2-1-5-13(14)16(21)22/h1-8,10H,(H,19,20)(H,21,22)/b12-8+ |
| InChIKey | TYSPKTQSWCOPEQ-XYOKQWHBSA-N |
| SMILES | N(C(\C(=C\C=1C=NC=CC1)C#N)=O)C=1C(C(=O)O)=CC=CC1 |