XX3
Summary
| Name: | (1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3,5-DIENE |
| Formula: | C6 H5 N O6 |
| Formal charge: | 0 |
| Formula weight: | 187.107 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (6S)-6-hydroperoxy-6-hydroxy-4-nitrocyclohexa-2,4-dien-1-one |
| OpenEye OEToolkits | 1.5.0 | (6S)-6-hydroperoxy-6-hydroxy-4-nitro-cyclohexa-2,4-dien-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=[N+]([O-])C1=CC(OO)(O)C(=O)C=C1 |
| SMILES_CANONICAL | CACTVS | 3.341 | OO[C@@]1(O)C=C(C=CC1=O)[N+]([O-])=O |
| SMILES | CACTVS | 3.341 | OO[C]1(O)C=C(C=CC1=O)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1=CC(=O)[C@@](C=C1[N+](=O)[O-])(O)OO |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1=CC(=O)C(C=C1[N+](=O)[O-])(O)OO |
| InChI | InChI | 1.03 | InChI=1S/C6H5NO6/c8-5-2-1-4(7(10)11)3-6(5,9)13-12/h1-3,9,12H/t6-/m0/s1 |
| InChIKey | InChI | 1.03 | FWUJUIQFDWUIAR-LURJTMIESA-N |
