| Canonical Smiles | CC1=CC(=CN=C1)C(=O)C |
|---|---|
| IUPAC Name | 1-(5-methylpyridin-3-yl)ethanone |
| InChIKey | DIASEPULVQSMAS-UHFFFAOYSA-N |
| INCHI | 1S/C8H9NO/c1-6-3-8(7(2)10)5-9-4-6/h3-5H,1-2H3 |
| Isomeric SMILES | CC1=CC(=CN=C1)C(=O)C |
| Alternate CAS | 42972-46-3 |
| PubChem CID | 577569 |
| Molecular Weight | 135.16 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones |
| Direct Parent | Aryl alkyl ketones |
| Alternative Parents | Methylpyridines Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - Methylpyridine - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
| External Descriptors | Not available |
| Molecular Weight | 135.160 g/mol |
|---|---|
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 135.068 Da |
| Monoisotopic Mass | 135.068 Da |
| Topological Polar Surface Area | 30.000 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 133.000 |
| 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 |
