≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 | C1=CN(C(=O)NC1=O)CCC#N |
|---|---|
| IUPAC Name | 3-(2,4-dioxopyrimidin-1-yl)propanenitrile |
| InChIKey | SNWDPCVMGIGCNX-UHFFFAOYSA-N |
| INCHI | 1S/C7H7N3O2/c8-3-1-4-10-5-2-6(11)9-7(10)12/h2,5H,1,4H2,(H,9,11,12) |
| Isomeric SMILES | C1=CN(C(=O)NC1=O)CCC#N |
| PubChem CID | 1940239 |
| Molecular Weight | 165.15 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrimidones |
| Alternative Parents | Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrimidone - Hydropyrimidine - Vinylogous amide - Heteroaromatic compound - Lactam - Urea - Carbonitrile - Nitrile - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Molecular Weight | 165.150 g/mol |
|---|---|
| XLogP3 | -1.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 165.054 Da |
| Monoisotopic Mass | 165.054 Da |
| Topological Polar Surface Area | 73.200 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 286.000 |
| 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 |
