| Canonical Smiles | C1=CC2=CNC(=O)C=C2C(=C1)Br |
|---|---|
| IUPAC Name | 5-bromo-2H-isoquinolin-3-one |
| InChIKey | PEPBAJBUKPWIEN-UHFFFAOYSA-N |
| INCHI | 1S/C9H6BrNO/c10-8-3-1-2-6-5-11-9(12)4-7(6)8/h1-5H,(H,11,12) |
| Isomeric SMILES | C1=CC2=CNC(=O)C=C2C(=C1)Br |
| PubChem CID | 57368525 |
| Molecular Weight | 224.057 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoquinolines and derivatives |
| Subclass | Isoquinolones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoquinolones and derivatives |
| Alternative Parents | Pyridinones Benzenoids Aryl bromides Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinolone - Pyridinone - Aryl bromide - Aryl halide - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. |
| External Descriptors | Not available |
| Molecular Weight | 224.050 g/mol |
|---|---|
| XLogP3 | 1.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Exact Mass | 222.963 Da |
| Monoisotopic Mass | 222.963 Da |
| Topological Polar Surface Area | 29.100 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 361.000 |
| 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 |
