| Canonical Smiles | COC1=C(C=C(C(=C1)O)C#N)Br |
|---|---|
| IUPAC Name | 5-bromo-2-hydroxy-4-methoxybenzonitrile |
| InChIKey | UCBVLFPUDKPKAC-UHFFFAOYSA-N |
| INCHI | 1S/C8H6BrNO2/c1-12-8-3-7(11)5(4-10)2-6(8)9/h2-3,11H,1H3 |
| Molecular Weight | 228.04 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Methoxyphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyphenols |
| Alternative Parents | Phenoxy compounds P-bromophenols Methoxybenzenes Benzonitriles Anisoles Bromobenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Nitriles Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Methoxyphenol - Anisole - Benzonitrile - 4-halophenol - 4-bromophenol - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Nitrile - Ether - Carbonitrile - Organonitrogen compound - Organooxygen compound - Organohalogen compound - Organobromide - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
| External Descriptors | Not available |
| Molecular Weight | 228.040 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 226.958 Da |
| Monoisotopic Mass | 226.958 Da |
| Topological Polar Surface Area | 53.300 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 200.000 |
| 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 |
