A1AYF
Summary
| Name: | (3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione |
| Formula: | C8 H9 N O2 |
| Formal charge: | 0 |
| Formula weight: | 151.163 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione |
| OpenEye OEToolkits | 2.0.7 | (3~{a}~{R},7~{a}~{S})-3~{a},4,7,7~{a}-tetrahydroisoindole-1,3-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC(=O)C2CC=CCC12 |
| InChI | InChI | 1.06 | InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/t5-,6+ |
| InChIKey | InChI | 1.06 | CIFFBTOJCKSRJY-OLQVQODUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC(=O)[C@@H]2CC=CC[C@H]12 |
| SMILES | CACTVS | 3.385 | O=C1NC(=O)[CH]2CC=CC[CH]12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1C=CC[C@H]2[C@@H]1C(=O)NC2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C=CCC2C1C(=O)NC2=O |
