| ALogP | 0.5 |
|---|
| Canonical Smiles | CC1=CC(=C(C=[N+]1[O-])C)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 2,5-dimethyl-4-nitro-1-oxidopyridin-1-ium |
| InChIKey | GVGSFHVUBRWBJT-UHFFFAOYSA-N |
| INCHI | 1S/C7H8N2O3/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4H,1-2H3 |
| Isomeric SMILES | CC1=CC(=C(C=[N+]1[O-])C)[N+](=O)[O-] |
| PubChem CID | 146707 |
| Molecular Weight | 168.15 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic 1,3-dipolar compounds |
| Class | Allyl-type 1,3-dipolar organic compounds |
| Subclass | Organic nitro compounds |
| Intermediate Tree Nodes | C-nitro compounds |
| Direct Parent | Nitroaromatic compounds |
| Alternative Parents | Methylpyridines Pyridinium derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitroaromatic compound - Methylpyridine - Pyridine - Pyridinium - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. |
| External Descriptors | Not available |
| Molecular Weight | 168.150 g/mol |
|---|---|
| XLogP3 | 0.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 168.053 Da |
| Monoisotopic Mass | 168.053 Da |
| Topological Polar Surface Area | 71.300 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 180.000 |
| 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 |
