BIE
Summary
| Name: | (3,4-DIHYDROXY-2-NITROPHENYL)(PHENYL)METHANONE |
| Synonyms: | BIA 3-335 |
| Formula: | C13 H9 N O5 |
| Formal charge: | 0 |
| Formula weight: | 259.214 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3,4-dihydroxy-2-nitrophenyl)(phenyl)methanone |
| OpenEye OEToolkits | 1.5.0 | (3,4-dihydroxy-2-nitro-phenyl)-phenyl-methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-][N+](=O)c2c(C(=O)c1ccccc1)ccc(O)c2O |
| SMILES_CANONICAL | CACTVS | 3.341 | Oc1ccc(C(=O)c2ccccc2)c(c1O)[N+]([O-])=O |
| SMILES | CACTVS | 3.341 | Oc1ccc(C(=O)c2ccccc2)c(c1O)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C(=O)c2ccc(c(c2[N+](=O)[O-])O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C(=O)c2ccc(c(c2[N+](=O)[O-])O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H |
| InChIKey | InChI | 1.03 | ICLKAUQIPVFHOI-UHFFFAOYSA-N |
