Reagent grade Reagent Grade 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 | CN1C=CC(=C1)C#N |
|---|---|
| IUPAC Name | 1-methylpyrrole-3-carbonitrile |
| InChIKey | VZSLEHOZJCZYJD-UHFFFAOYSA-N |
| INCHI | 1S/C6H6N2/c1-8-3-2-6(4-7)5-8/h2-3,5H,1H3 |
| Isomeric SMILES | CN1C=CC(=C1)C#N |
| Molecular Weight | 106.13 |
| Reaxy-Rn | 471448 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471448&ln= |
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 | Pyrroles |
| Subclass | Substituted pyrroles |
| Intermediate Tree Nodes | N-substituted pyrroles |
| Direct Parent | N-methylpyrroles |
| Alternative Parents | Heteroaromatic compounds Nitriles Azacyclic compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-methylpyrrole - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole. |
| External Descriptors | Not available |
| Flash Point(°F) | Not applicable |
|---|---|
| Flash Point(°C) | Not applicable |
| Molecular Weight | 106.130 g/mol |
| XLogP3 | 0.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Exact Mass | 106.053 Da |
| Monoisotopic Mass | 106.053 Da |
| Topological Polar Surface Area | 28.700 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Complexity | 122.000 |
| 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 |
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