| Canonical Smiles | B(C1=CNC(=O)C(=C1)Cl)(O)O |
|---|---|
| IUPAC Name | (5-chloro-6-oxo-1H-pyridin-3-yl)boronic acid |
| InChIKey | LOJWDAMORQDVBQ-UHFFFAOYSA-N |
| INCHI | 1S/C5H5BClNO3/c7-4-1-3(6(10)11)2-8-5(4)9/h1-2,10-11H,(H,8,9) |
| Isomeric SMILES | B(C1=CNC(=O)C(=C1)Cl)(O)O |
| Alternate CAS | 1141886-37-4 |
| PubChem CID | 72214020 |
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 | Hydropyridines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridinones |
| Alternative Parents | Dihydropyridines Aryl chlorides Heteroaromatic compounds Lactams Boronic acids Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Dihydropyridine - Pyridinone - Aryl chloride - Aryl halide - Heteroaromatic compound - Lactam - Boronic acid - Boronic acid derivative - Azacycle - Organic metalloid salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organic metalloid moeity - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyridinones. These are compounds containing a pyridine ring, which bears a ketone. |
| External Descriptors | Not available |
| Molecular Weight | 173.360 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 173.005 Da |
| Monoisotopic Mass | 173.005 Da |
| Topological Polar Surface Area | 69.600 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 248.000 |
| 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 |
