DGR
Summary
| Name: | (E)-4-(2-Nicotinoylhydrazinyl)-4-oxobut-2-enoic acid |
| Formula: | C10 H9 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 235.196 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-4-oxo-4-[2-(pyridin-3-ylcarbonyl)hydrazinyl]but-2-enoic acid |
| OpenEye OEToolkits | 1.7.6 | (E)-4-oxidanylidene-4-(2-pyridin-3-ylcarbonylhydrazinyl)but-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NNC(=O)\C=C\C(=O)O)c1cccnc1 |
| InChI | InChI | 1.03 | InChI=1S/C10H9N3O4/c14-8(3-4-9(15)16)12-13-10(17)7-2-1-5-11-6-7/h1-6H,(H,12,14)(H,13,17)(H,15,16)/b4-3+ |
| InChIKey | InChI | 1.03 | PMTJSWVYLYQGEU-ONEGZZNKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)\C=C\C(=O)NNC(=O)c1cccnc1 |
| SMILES | CACTVS | 3.385 | OC(=O)C=CC(=O)NNC(=O)c1cccnc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cnc1)C(=O)NNC(=O)/C=C/C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cnc1)C(=O)NNC(=O)C=CC(=O)O |
