1DF
Summary
| Name: | 4-hydroxy-3-methoxy-5-nitrobenzoic acid |
| Formula: | C8 H7 N O6 |
| Formal charge: | 0 |
| Formula weight: | 213.144 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-hydroxy-3-methoxy-5-nitrobenzoic acid |
| OpenEye OEToolkits | 1.7.6 | 3-methoxy-5-nitro-4-oxidanyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1cc(cc(OC)c1O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H7NO6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12) |
| InChIKey | InChI | 1.03 | AEDVAGWYAKIOIM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc(c1O)[N+]([O-])=O)C(O)=O |
| SMILES | CACTVS | 3.385 | COc1cc(cc(c1O)[N+]([O-])=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1cc(cc(c1O)[N+](=O)[O-])C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1cc(cc(c1O)[N+](=O)[O-])C(=O)O |
