≥97% 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.
| ALogP | -0.8 |
|---|
| Canonical Smiles | CN1CC(CC1=O)C#N |
|---|---|
| IUPAC Name | 1-methyl-5-oxopyrrolidine-3-carbonitrile |
| InChIKey | BJKKPDLNTVOVON-UHFFFAOYSA-N |
| INCHI | 1S/C6H8N2O/c1-8-4-5(3-7)2-6(8)9/h5H,2,4H2,1H3 |
| Isomeric SMILES | CN1CC(CC1=O)C#N |
| PubChem CID | 18941128 |
| Molecular Weight | 124.14 |
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 | Pyrrolidines |
| Subclass | N-alkylpyrrolidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-alkylpyrrolidines |
| Alternative Parents | Pyrrolidine-2-ones Tertiary carboxylic acid amides Lactams Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Molecular Weight | 124.140 g/mol |
|---|---|
| XLogP3 | -0.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 124.064 Da |
| Monoisotopic Mass | 124.064 Da |
| Topological Polar Surface Area | 44.100 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 179.000 |
| 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 |
