| Canonical Smiles | C1CCN(CC1)C2=NC=C(C=N2)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 5-nitro-2-piperidin-1-ylpyrimidine |
| InChIKey | BHMJEQQVWJLRFP-UHFFFAOYSA-N |
| INCHI | 1S/C9H12N4O2/c14-13(15)8-6-10-9(11-7-8)12-4-2-1-3-5-12/h6-7H,1-5H2 |
| Molecular Weight | 208.22 |
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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 | Dialkylarylamines Aminopyrimidines and derivatives Piperidines Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitroaromatic compound - Dialkylarylamine - Aminopyrimidine - Piperidine - Pyrimidine - Heteroaromatic compound - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Amine - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic oxygen compound - Organic cation - 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 | 208.220 g/mol |
|---|---|
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 208.096 Da |
| Monoisotopic Mass | 208.096 Da |
| Topological Polar Surface Area | 74.800 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 217.000 |
| 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 |
