TB3
Summary
| Name: | (2Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid |
| Formula: | C10 H7 Br Cl N O3 |
| Formal charge: | 0 |
| Formula weight: | 304.524 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid |
| OpenEye OEToolkits | 2.0.7 | (~{Z})-4-[(4-bromanyl-2-chloranyl-phenyl)amino]-4-oxidanylidene-but-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1cc(Cl)c(NC(=O)\C=C/C(=O)O)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C10H7BrClNO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/b4-3- |
| InChIKey | InChI | 1.06 | ARCZKZYKNUNGNI-ARJAWSKDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)\C=C/C(=O)Nc1ccc(Br)cc1Cl |
| SMILES | CACTVS | 3.385 | OC(=O)C=CC(=O)Nc1ccc(Br)cc1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1Br)Cl)NC(=O)/C=C\C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1Br)Cl)NC(=O)C=CC(=O)O |
