≥90% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | CC1=CC=C(C=C1)C2C(=C(NC3=C2C(=O)CC(C3)(C)C)C)C#N |
|---|---|
| IUPAC Name | 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile |
| InChIKey | NNIPDAFVQDHEIJ-UHFFFAOYSA-N |
| INCHI | 1S/C20H22N2O/c1-12-5-7-14(8-6-12)18-15(11-21)13(2)22-16-9-20(3,4)10-17(23)19(16)18/h5-8,18,22H,9-10H2,1-4H3 |
| Isomeric SMILES | CC1=CC=C(C=C1)C2C(=C(NC3=C2C(=O)CC(C3)(C)C)C)C#N |
| PubChem CID | 2818302 |
| Molecular Weight | 306.41 |
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 | Quinolines and derivatives |
| Subclass | Phenylquinolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylquinolines |
| Alternative Parents | Toluenes Dihydropyridines Cyclohexenones Vinylogous amides Nitriles Enamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylquinoline - Dihydropyridine - Cyclohexenone - Toluene - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Ketone - Secondary aliphatic amine - Enamine - Carbonitrile - Nitrile - Secondary amine - Azacycle - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Amine - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 306.400 g/mol |
|---|---|
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 306.173 Da |
| Monoisotopic Mass | 306.173 Da |
| Topological Polar Surface Area | 52.900 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 636.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
