| Canonical Smiles | CCC1=C(C=C(N=C1)C)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 5-ethyl-2-methyl-4-nitropyridine |
| InChIKey | IZVNHKFDSWRMAO-UHFFFAOYSA-N |
| INCHI | 1S/C8H10N2O2/c1-3-7-5-9-6(2)4-8(7)10(11)12/h4-5H,3H2,1-2H3 |
| Molecular Weight | 166.18 |
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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 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 - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - 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 | 166.180 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 166.074 Da |
| Monoisotopic Mass | 166.074 Da |
| Topological Polar Surface Area | 58.700 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 167.000 |
| 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 |
