| Canonical Smiles | CC1=CC(=C(C=[N+]1[O-])Br)OC |
|---|---|
| IUPAC Name | 5-bromo-4-methoxy-2-methyl-1-oxidopyridin-1-ium |
| InChIKey | BFLWORSQXURLHY-UHFFFAOYSA-N |
| INCHI | 1S/C7H8BrNO2/c1-5-3-7(11-2)6(8)4-9(5)10/h3-4H,1-2H3 |
| Isomeric SMILES | CC1=CC(=C(C=[N+]1[O-])Br)OC |
| PubChem CID | 13682784 |
| Molecular Weight | 218.05 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkyl aryl ethers |
| Alternative Parents | Methylpyridines Pyridinium derivatives Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyl aryl ether - Methylpyridine - Aryl bromide - Aryl halide - Pyridine - Pyridinium - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Organic salt - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. |
| External Descriptors | Not available |
| Molecular Weight | 218.050 g/mol |
|---|---|
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 216.974 Da |
| Monoisotopic Mass | 216.974 Da |
| Topological Polar Surface Area | 34.700 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 134.000 |
| 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 |
