88P
Summary
| Name: | ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate |
| Formula: | C12 H15 N O3 |
| Formal charge: | 0 |
| Formula weight: | 221.252 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate |
| OpenEye OEToolkits | 2.0.6 | ethyl 3-methyl-4-oxidanylidene-2,5,6,7-tetrahydroisoindole-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c21c(c(C(OCC)=O)nc1C)CCCC2=O |
| InChI | InChI | 1.03 | InChI=1S/C12H15NO3/c1-3-16-12(15)11-8-5-4-6-9(14)10(8)7(2)13-11/h13H,3-6H2,1-2H3 |
| InChIKey | InChI | 1.03 | QMQMLKBVJSOVCI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)c1[nH]c(C)c2C(=O)CCCc12 |
| SMILES | CACTVS | 3.385 | CCOC(=O)c1[nH]c(C)c2C(=O)CCCc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCOC(=O)c1c2c(c([nH]1)C)C(=O)CCC2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCOC(=O)c1c2c(c([nH]1)C)C(=O)CCC2 |
