| Canonical Smiles | CC1=C(C=C(C=C1O)Br)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 5-bromo-2-methyl-3-nitrophenol |
| InChIKey | KDUWLYPHIKTHCV-UHFFFAOYSA-N |
| INCHI | 1S/C7H6BrNO3/c1-4-6(9(11)12)2-5(8)3-7(4)10/h2-3,10H,1H3 |
| Molecular Weight | 232.03 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Nitrophenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrophenols |
| Alternative Parents | Nitrotoluenes Nitrobenzenes Ortho cresols M-bromophenols Nitroaromatic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organic salts Organobromides Organonitrogen compounds Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrophenol - Nitrotoluene - Nitrobenzene - Nitroaromatic compound - 3-halophenol - 3-bromophenol - O-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Organic nitro compound - C-nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 232.030 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 230.953 Da |
| Monoisotopic Mass | 230.953 Da |
| Topological Polar Surface Area | 66.100 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 182.000 |
| 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 |
