| Canonical Smiles | C1=CC(=CC2=C1C=CNC2=O)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 7-nitro-2H-isoquinolin-1-one |
| InChIKey | YJZDQXBQGAXXGP-UHFFFAOYSA-N |
| INCHI | 1S/C9H6N2O3/c12-9-8-5-7(11(13)14)2-1-6(8)3-4-10-9/h1-5H,(H,10,12) |
| Isomeric SMILES | C1=CC(=CC2=C1C=CNC2=O)[N+](=O)[O-] |
| Molecular Weight | 190.16 |
| Reaxy-Rn | 7204472 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7204472&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 | Isoquinolones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoquinolones and derivatives |
| Alternative Parents | Nitroaromatic compounds Pyridinones Benzenoids Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinolone - Nitroaromatic compound - Pyridinone - Pyridine - Benzenoid - Heteroaromatic compound - Lactam - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Organic cation - 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 | 190.160 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 190.038 Da |
| Monoisotopic Mass | 190.038 Da |
| Topological Polar Surface Area | 74.900 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 295.000 |
| 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 |
