| Pubchem Sid | 488201211 |
|---|---|
| Canonical Smiles | CCOC(=O)C1=C(N=C2C(=CC(=CC2=C1)Br)C)C |
| IUPAC Name | ethyl 6-bromo-2,8-dimethylquinoline-3-carboxylate |
| InChIKey | VJYQABAYMMJICK-UHFFFAOYSA-N |
| INCHI | 1S/C14H14BrNO2/c1-4-18-14(17)12-7-10-6-11(15)5-8(2)13(10)16-9(12)3/h5-7H,4H2,1-3H3 |
| Isomeric SMILES | CCOC(=O)C1=C(N=C2C(=CC(=CC2=C1)Br)C)C |
| WGK Germany | 3 |
| PubChem CID | 45599450 |
| Molecular Weight | 308.17 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Haloquinolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Haloquinolines |
| Alternative Parents | Pyridinecarboxylic acids Methylpyridines Benzenoids Aryl bromides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Haloquinoline - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Methylpyridine - Aryl bromide - Aryl halide - Benzenoid - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as haloquinolines. These are compounds containing a quinoline moiety, which is substituted at one or more ring positions by n halogen atom. |
| External Descriptors | Not available |
| Molecular Weight | 308.170 g/mol |
|---|---|
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 307.021 Da |
| Monoisotopic Mass | 307.021 Da |
| Topological Polar Surface Area | 39.200 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 310.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
C2310904