JPQ
Summary
| Name: | ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-methyl-but-2-enamide |
| Formula: | C9 H12 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 196.203 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-methyl-but-2-enamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C9H12N2O3/c1-5(2)3-7(12)10-6-4-8(13)11-9(6)14/h3,6H,4H2,1-2H3,(H,10,12)(H,11,13,14)/t6-/m0/s1 |
| InChIKey | InChI | 1.03 | RSHQAELIOFFTCL-LURJTMIESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CC(=O)N[C@H]1CC(=O)NC1=O |
| SMILES | CACTVS | 3.385 | CC(C)=CC(=O)N[CH]1CC(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=CC(=O)N[C@H]1CC(=O)NC1=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CC(=O)NC1CC(=O)NC1=O)C |
