| Canonical Smiles | COC1=C(NC=C(C1=O)I)Br |
|---|---|
| IUPAC Name | 2-bromo-5-iodo-3-methoxy-1H-pyridin-4-one |
| InChIKey | GNJNQRZEUIQCQS-UHFFFAOYSA-N |
| INCHI | 1S/C6H5BrINO2/c1-11-5-4(10)3(8)2-9-6(5)7/h2H,1H3,(H,9,10) |
| Isomeric SMILES | COC1=C(NC=C(C1=O)I)Br |
| PubChem CID | 49761589 |
| Molecular Weight | 329.9 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Halopyridines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Polyhalopyridines |
| Alternative Parents | Methylpyridines Dihydropyridines Alkyl aryl ethers 2-halopyridines Alpha-branched alpha,beta-unsaturated ketones Vinylogous halides Vinylogous amides Heteroaromatic compounds Enones Alpha-haloketones Acryloyl compounds Cyclic ketones Vinyl iodides Vinyl bromides Iodoalkenes Dialkylamines Bromoalkenes Azacyclic compounds Organopnictogen compounds Organoiodides Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Polyhalopyridine - 2-halopyridine - Methylpyridine - Dihydropyridine - Alkyl aryl ether - Alpha-branched alpha,beta-unsaturated-ketone - Alpha-haloketone - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Cyclic ketone - Ketone - Azacycle - Iodoalkene - Bromoalkene - Haloalkene - Vinyl iodide - Vinyl halide - Vinyl bromide - Secondary amine - Ether - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organobromide - Organohalogen compound - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as polyhalopyridines. These are organic compounds containing a pyridine ring substituted at two or more positions by a halogen atom. |
| External Descriptors | Not available |
| Molecular Weight | 329.920 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 328.855 Da |
| Monoisotopic Mass | 328.855 Da |
| Topological Polar Surface Area | 38.300 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 259.000 |
| 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 |
