QBV
Summary
| Name: | (2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid |
| Formula: | C9 H7 Br O3 |
| Formal charge: | 0 |
| Formula weight: | 243.054 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid |
| OpenEye OEToolkits | 2.0.7 | (~{E})-3-(3-bromanyl-4-oxidanyl-phenyl)prop-2-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C([C@H]=Cc1ccc(c(c1)Br)O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C9H7BrO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+ |
| InChIKey | InChI | 1.03 | HOZXBZABAJSGDX-DUXPYHPUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)/C=C/c1ccc(O)c(Br)c1 |
| SMILES | CACTVS | 3.385 | OC(=O)C=Cc1ccc(O)c(Br)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1/C=C/C(=O)O)Br)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C=CC(=O)O)Br)O |
