A1BYM
Summary
| Name: | (3aR,7aS)-octahydro-2H-isoindole-2-carbaldehyde |
| Synonyms: | octahydro-2H-isoindole-2-carbonyl fluoride, reacted |
| Formula: | C9 H15 N O |
| Formal charge: | 0 |
| Formula weight: | 153.221 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3aR,7aS)-octahydro-2H-isoindole-2-carbaldehyde |
| OpenEye OEToolkits | 3.1.0.0 | (3~{a}~{S},7~{a}~{R})-1,3,3~{a},4,5,6,7,7~{a}-octahydroisoindole-2-carbaldehyde |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=CN1CC2CCCCC2C1 |
| InChI | InChI | 1.06 | InChI=1S/C9H15NO/c11-7-10-5-8-3-1-2-4-9(8)6-10/h7-9H,1-6H2/t8-,9+ |
| InChIKey | InChI | 1.06 | ZBUZLQFBJLHZJJ-DTORHVGOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=CN1C[C@H]2CCCC[C@H]2C1 |
| SMILES | CACTVS | 3.385 | O=CN1C[CH]2CCCC[CH]2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1CC[C@H]2CN(C[C@H]2C1)C=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1CCC2CN(CC2C1)C=O |
