| Canonical Smiles | CCC1=NC(=NO1)C2CCCN2 |
|---|---|
| IUPAC Name | 5-ethyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole |
| InChIKey | PQCIDCRGPNBLBJ-UHFFFAOYSA-N |
| INCHI | 1S/C8H13N3O/c1-2-7-10-8(11-12-7)6-4-3-5-9-6/h6,9H,2-5H2,1H3 |
| Molecular Weight | 167.21 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aralkylamines |
| Alternative Parents | Pyrrolidines Heteroaromatic compounds 1,2,4-oxadiazoles Oxacyclic compounds Dialkylamines Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aralkylamine - Heteroaromatic compound - Pyrrolidine - Oxadiazole - Azole - 1,2,4-oxadiazole - Oxacycle - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. |
| External Descriptors | Not available |
| Molecular Weight | 167.210 g/mol |
|---|---|
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 167.106 Da |
| Monoisotopic Mass | 167.106 Da |
| Topological Polar Surface Area | 51.000 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 153.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
