| Canonical Smiles | C1=CC(=C(C=C1Br)Cl)C2=NN=C(O2)N |
|---|---|
| IUPAC Name | 5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-amine |
| InChIKey | XTEOJKTVXAELNO-UHFFFAOYSA-N |
| INCHI | 1S/C8H5BrClN3O/c9-4-1-2-5(6(10)3-4)7-12-13-8(11)14-7/h1-3H,(H2,11,13) |
| Isomeric SMILES | C1=CC(=C(C=C1Br)Cl)C2=NN=C(O2)N |
| PubChem CID | 43805469 |
| Molecular Weight | 274.5 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chlorobenzenes |
| Alternative Parents | Bromobenzenes Aryl chlorides Aryl bromides Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Primary amines Organooxygen compounds Organochlorides Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Bromobenzene - Chlorobenzene - Aryl bromide - Aryl chloride - Aryl halide - 1,3,4-oxadiazole - Heteroaromatic compound - Azole - Oxadiazole - Oxacycle - Azacycle - Organoheterocyclic compound - Organobromide - Organohalogen compound - Primary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety. |
| External Descriptors | Not available |
| Molecular Weight | 274.500 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 272.93 Da |
| Monoisotopic Mass | 272.93 Da |
| Topological Polar Surface Area | 64.900 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 209.000 |
| 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 |
