| Canonical Smiles | C1CCOC(C1)N2C(=CC=N2)Br |
|---|---|
| IUPAC Name | 5-bromo-1-(oxan-2-yl)pyrazole |
| InChIKey | CVHYIERLKZMAPH-UHFFFAOYSA-N |
| INCHI | 1S/C8H11BrN2O/c9-7-4-5-10-11(7)8-3-1-2-6-12-8/h4-5,8H,1-3,6H2 |
| Isomeric SMILES | C1CCOC(C1)N2C(=CC=N2)Br |
| PubChem CID | 66524323 |
| Molecular Weight | 231.09 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Oxanes |
| Alternative Parents | Aryl bromides Pyrazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl bromide - Aryl halide - Oxane - Azole - Pyrazole - Heteroaromatic compound - Azacycle - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 231.090 g/mol |
|---|---|
| XLogP3 | 2.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 230.005 Da |
| Monoisotopic Mass | 230.005 Da |
| Topological Polar Surface Area | 27.100 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 156.000 |
| 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 |
