5E1
Summary
| Name: | 2-(3-bromophenyl)quinoline-4-carboxylic acid |
| Formula: | C16 H10 Br N O2 |
| Formal charge: | 0 |
| Formula weight: | 328.16 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(3-bromophenyl)quinoline-4-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 2-(3-bromophenyl)quinoline-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1cccc(c1)c2cc(c3c(n2)cccc3)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C16H10BrNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20) |
| InChIKey | InChI | 1.03 | KBIDGMKRLPPRNG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cc(nc2ccccc12)c3cccc(Br)c3 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cc(nc2ccccc12)c3cccc(Br)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)c(cc(n2)c3cccc(c3)Br)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)c(cc(n2)c3cccc(c3)Br)C(=O)O |
