LVE
Summary
| Name: | 3-O-methyltolcapone |
| Formula: | C15 H13 N O5 |
| Formal charge: | 0 |
| Formula weight: | 287.267 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3-methoxy-5-nitro-4-oxidanyl-phenyl)-(4-methylphenyl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H13NO5/c1-9-3-5-10(6-4-9)14(17)11-7-12(16(19)20)15(18)13(8-11)21-2/h3-8,18H,1-2H3 |
| InChIKey | InChI | 1.03 | VCNSNEJUGBEWTA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccc(C)cc2 |
| SMILES | CACTVS | 3.385 | COc1cc(cc(c1O)[N+]([O-])=O)C(=O)c2ccc(C)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)C(=O)c2cc(c(c(c2)OC)O)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)C(=O)c2cc(c(c(c2)OC)O)[N+](=O)[O-] |
