≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1C(=O)C2=CC=CC=C2C(=O)N1 |
|---|---|
| IUPAC Name | 2,3-dihydroisoquinoline-1,4-dione |
| InChIKey | WRRHHSIPJQOVJM-UHFFFAOYSA-N |
| INCHI | 1S/C9H7NO2/c11-8-5-10-9(12)7-4-2-1-3-6(7)8/h1-4H,5H2,(H,10,12) |
| Isomeric SMILES | C1C(=O)C2=CC=CC=C2C(=O)N1 |
| Molecular Weight | 161.16 |
| Reaxy-Rn | 472926 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=472926&ln= |
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 | 1,4-isoquinolinediones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,4-isoquinolinediones |
| Alternative Parents | Isoquinolones and derivatives Tetrahydroisoquinolines Aryl alkyl ketones Benzenoids Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 2,3-dihydroisoquinoline-1,4-dione - Isoquinolone - Tetrahydroisoquinoline - Aryl ketone - Aryl alkyl ketone - Benzenoid - Secondary carboxylic acid amide - Lactam - Ketone - Carboxamide group - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,4-isoquinolinediones. These are isoquinoline derivatives carrying a C=O group at positions 1 and 4, respectively. |
| External Descriptors | Not available |
| Molecular Weight | 161.160 g/mol |
|---|---|
| XLogP3 | 0.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 161.048 Da |
| Monoisotopic Mass | 161.048 Da |
| Topological Polar Surface Area | 46.200 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 225.000 |
| 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 |
