| Canonical Smiles | CC1=C(C=C(C=C1)Br)C(=O)N |
|---|---|
| IUPAC Name | 5-bromo-2-methylbenzamide |
| InChIKey | IENXGTOPRPDOAE-UHFFFAOYSA-N |
| INCHI | 1S/C8H8BrNO/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H2,10,11) |
| Molecular Weight | 214.06 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Halobenzoic acids and derivatives |
| Direct Parent | 3-halobenzoic acids and derivatives |
| Alternative Parents | o-Toluamides Benzamides Benzoyl derivatives Bromobenzenes Aryl bromides Primary carboxylic acid amides Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 3-halobenzoic acid or derivatives - Benzamide - O-toluamide - Toluamide - Benzoyl - Toluene - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 214.060 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 212.979 Da |
| Monoisotopic Mass | 212.979 Da |
| Topological Polar Surface Area | 43.100 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 160.000 |
| 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 |
