| Canonical Smiles | COC1=C(C2=C(C=C1)C=NC=C2)C#N |
|---|---|
| IUPAC Name | 6-methoxyisoquinoline-5-carbonitrile |
| InChIKey | VWYXCWASUZDBPK-UHFFFAOYSA-N |
| INCHI | 1S/C11H8N2O/c1-14-11-3-2-8-7-13-5-4-9(8)10(11)6-12/h2-5,7H,1H3 |
| Molecular Weight | 184.19 |
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 | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoquinolines and derivatives |
| Alternative Parents | Anisoles Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinoline - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Ether - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Cyanide - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine. |
| External Descriptors | Not available |
| Molecular Weight | 184.190 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 184.064 Da |
| Monoisotopic Mass | 184.064 Da |
| Topological Polar Surface Area | 45.900 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 245.000 |
| 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 |
