| Canonical Smiles | CC1=NC(=CN=C1Cl)C#N |
|---|---|
| IUPAC Name | 5-chloro-6-methylpyrazine-2-carbonitrile |
| InChIKey | ADCSDJITDCCGAR-UHFFFAOYSA-N |
| INCHI | 1S/C6H4ClN3/c1-4-6(7)9-3-5(2-8)10-4/h3H,1H3 |
| Isomeric SMILES | CC1=NC(=CN=C1Cl)C#N |
| PubChem CID | 71744186 |
| Molecular Weight | 153.57 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazines |
| Alternative Parents | Aryl chlorides Heteroaromatic compounds Nitriles Azacyclic compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 153.570 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 153.009 Da |
| Monoisotopic Mass | 153.009 Da |
| Topological Polar Surface Area | 49.600 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 162.000 |
| 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 |
