1L7
Summary
| Name: | (2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide |
| Formula: | C16 H13 N3 O |
| Formal charge: | 0 |
| Formula weight: | 263.294 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide |
| OpenEye OEToolkits | 1.7.6 | (E)-2-cyano-N-(phenylmethyl)-3-pyridin-4-yl-prop-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#C/C(C(=O)NCc1ccccc1)=C\c2ccncc2 |
| InChI | InChI | 1.03 | InChI=1S/C16H13N3O/c17-11-15(10-13-6-8-18-9-7-13)16(20)19-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)/b15-10+ |
| InChIKey | InChI | 1.03 | JGNYTGFSGUFNSH-XNTDXEJSSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O=C(NCc1ccccc1)/C(=C/c2ccncc2)C#N |
| SMILES | CACTVS | 3.370 | O=C(NCc1ccccc1)C(=Cc2ccncc2)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CNC(=O)/C(=C/c2ccncc2)/C#N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CNC(=O)C(=Cc2ccncc2)C#N |
