QXM
Summary
| Name: | (5R,6Z)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(2-)iron |
| Formula: | C7 H4 Fe N O5 |
| Formal charge: | 1 |
| Formula weight: | 237.955 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (5~{R})-6-azanylidene-1,2,4-trioxa-3$l^{2}-ferraspiro[4.5]deca-7,9-diene-7-carboxylic acid |
| ACDLabs | 12.01 | (5R,6E)-5-(hydroperoxy-kappaO)-5-(hydroxy-kappaO)-6-iminocyclohexa-1,3-diene-1-carboxylato(3-)iron(1+) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C12(/C(C(C(=O)[O-])=CC=C1)=N)O[Fe+2]OO2 |
| InChI | InChI | 1.03 | InChI=1S/C7H6NO5.Fe/c8-5-4(6(9)10)2-1-3-7(5,11)13-12;/h1-3,8,12H,(H,9,10);/q-1;+4/p-2/b8-5+;/t7-;/m0./s1 |
| InChIKey | InChI | 1.03 | XQVONSQKQKWLNH-BNPOYOQISA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | [O-]C(=O)C1=CC=C[C@]2(OO[Fe++]O2)C1=N |
| SMILES | CACTVS | 3.385 | [O-]C(=O)C1=CC=C[C]2(OO[Fe++]O2)C1=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C/1\C(=CC=C[C@]12OO[Fe+2]O2)C(=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1=CC2(C(=N)C(=C1)C(=O)[O-])OO[Fe+2]O2 |
