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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1CC(=O)NN=C1C2=CCN(CC2)CC(C3=CC=C(C=C3)C#N)O |
|---|---|
| IUPAC Name | 4-[1-hydroxy-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile |
| InChIKey | BPEKLIDKLJZYOX-UHFFFAOYSA-N |
| INCHI | 1S/C18H20N4O2/c19-11-13-1-3-15(4-2-13)17(23)12-22-9-7-14(8-10-22)16-5-6-18(24)21-20-16/h1-4,7,17,23H,5-6,8-10,12H2,(H,21,24) |
| Isomeric SMILES | C1CC(=O)NN=C1C2=CCN(CC2)CC(C3=CC=C(C=C3)C#N)O |
| PubChem CID | 9818684 |
| MeSH Entry Terms | 4,5-dihydro-6-(1-(2-hydroxy-2-(4-cyanophenyl)ethyl)-1,2,5,6-tetrahydropyrido-4-yl)pyridazin-3(2H)-one;Sch 00013;Sch-00013;SCH00013 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzonitriles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzonitriles |
| Alternative Parents | Pyridazinones Aralkylamines Hydropyridines Trialkylamines Secondary alcohols Amino acids and derivatives 1,2-aminoalcohols Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzonitrile - Pyridazinone - Aralkylamine - Hydropyridine - Pyridazine - 1,2-aminoalcohol - Amino acid or derivatives - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Amine - Alcohol - Organic oxide - Organic nitrogen compound - Carbonyl group - Cyanide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic alcohol - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. |
| External Descriptors | Not available |
| Molecular Weight | 324.400 g/mol |
|---|---|
| XLogP3 | 0.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 324.159 Da |
| Monoisotopic Mass | 324.159 Da |
| Topological Polar Surface Area | 88.700 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 581.000 |
| 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 |
![4-[1-hydroxy-2-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile - CAS No(217963-18-3) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/H/1/H1027338.jpg)