| Canonical Smiles | C1COCCN1C2=C(C=C(C=C2)C=O)C#N |
|---|---|
| IUPAC Name | 5-formyl-2-morpholin-4-ylbenzonitrile |
| InChIKey | JVUYOFXNCCQJIU-UHFFFAOYSA-N |
| INCHI | 1S/C12H12N2O2/c13-8-11-7-10(9-15)1-2-12(11)14-3-5-16-6-4-14/h1-2,7,9H,3-6H2 |
| Isomeric SMILES | C1COCCN1C2=C(C=C(C=C2)C=O)C#N |
| PubChem CID | 53396410 |
| Molecular Weight | 216.24 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxazinanes |
| Subclass | Morpholines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylmorpholines |
| Alternative Parents | Dialkylarylamines Benzoyl derivatives Benzonitriles Benzaldehydes Aniline and substituted anilines Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylmorpholine - Benzaldehyde - Benzonitrile - Benzoyl - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Dialkyl ether - Ether - Carbonitrile - Nitrile - Oxacycle - Azacycle - Organic nitrogen compound - Amine - Aldehyde - Cyanide - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond. |
| External Descriptors | Not available |
| Molecular Weight | 216.240 g/mol |
|---|---|
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 216.09 Da |
| Monoisotopic Mass | 216.09 Da |
| Topological Polar Surface Area | 53.300 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 291.000 |
| 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 |
