A1CMX
Summary
| Name: | 2-tert-butyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid |
| Formula: | C13 H13 N O4 |
| Formal charge: | 0 |
| Formula weight: | 247.247 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-tert-butyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 2-~{tert}-butyl-1,3-bis(oxidanylidene)isoindole-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)c1ccc2C(=O)N(C(=O)c2c1)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C13H13NO4/c1-13(2,3)14-10(15)8-5-4-7(12(17)18)6-9(8)11(14)16/h4-6H,1-3H3,(H,17,18) |
| InChIKey | InChI | 1.06 | XBMWXWYNYYVTMK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)N1C(=O)c2ccc(cc2C1=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)N1C(=O)c2ccc(cc2C1=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)N1C(=O)c2ccc(cc2C1=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)N1C(=O)c2ccc(cc2C1=O)C(=O)O |
