| Canonical Smiles | CC1=C(C(=O)OC2=C(C(=C(C=C12)O)O)Br)Br |
|---|---|
| IUPAC Name | 3,8-dibromo-6,7-dihydroxy-4-methylchromen-2-one |
| InChIKey | ZIDMZBIYZNIQPJ-UHFFFAOYSA-N |
| INCHI | 1S/C10H6Br2O4/c1-3-4-2-5(13)8(14)7(12)9(4)16-10(15)6(3)11/h2,13-14H,1H3 |
| Isomeric SMILES | CC1=C(C(=O)OC2=C(C(=C(C=C12)O)O)Br)Br |
| PubChem CID | 5407779 |
| Molecular Weight | 349.96 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Coumarins and derivatives |
| Subclass | Hydroxycoumarins |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 6,7-dihydroxycoumarins |
| Alternative Parents | 7-hydroxycoumarins 1-benzopyrans O-bromophenols M-bromophenols Pyranones and derivatives 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 6,7-dihydroxycoumarin - 7-hydroxycoumarin - Benzopyran - 1-benzopyran - 3-bromophenol - 2-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Aryl bromide - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 6,7-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively. |
| External Descriptors | Not available |
| Molecular Weight | 349.960 g/mol |
|---|---|
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 0 |
| Exact Mass | 349.861 Da |
| Monoisotopic Mass | 347.863 Da |
| Topological Polar Surface Area | 66.800 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 355.000 |
| 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 |
