A1IA5
Summary
| Name: | 2-(4-chlorophenyl)-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid |
| Formula: | C11 H7 Cl N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 266.637 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-(4-chlorophenyl)-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C11H7ClN2O4/c12-6-3-1-5(2-4-6)9-13-7(11(17)18)8(15)10(16)14-9/h1-4,15H,(H,17,18)(H,13,14,16) |
| InChIKey | InChI | 1.06 | XNDKQQKHTBDWNQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc(Cl)cc2 |
| SMILES | CACTVS | 3.385 | OC(=O)C1=C(O)C(=O)NC(=N1)c2ccc(Cl)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2=NC(=C(C(=O)N2)O)C(=O)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2=NC(=C(C(=O)N2)O)C(=O)O)Cl |
