| Canonical Smiles | C1OC2=C(O1)C=C(C=C2)OCCCBr |
|---|---|
| IUPAC Name | 5-(3-bromopropoxy)-1,3-benzodioxole |
| InChIKey | LZVZRLKAMWQNLU-UHFFFAOYSA-N |
| INCHI | 1S/C10H11BrO3/c11-4-1-5-12-8-2-3-9-10(6-8)14-7-13-9/h2-3,6H,1,4-5,7H2 |
| Molecular Weight | 259.1 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodioxoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodioxoles |
| Alternative Parents | Alkyl aryl ethers Benzenoids Oxacyclic compounds Acetals Organobromides Hydrocarbon derivatives Alkyl bromides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodioxole - Alkyl aryl ether - Benzenoid - Oxacycle - Ether - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 259.100 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 257.989 Da |
| Monoisotopic Mass | 257.989 Da |
| Topological Polar Surface Area | 27.700 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 177.000 |
| 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 |
