| Sonrisas canónicas | CC1=C(C=CC=C1NC(=O)C(C)(C)C)C(=O)O |
|---|---|
| IUPAC Name | 3-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid |
| InChIKey | XKGHRGHYWNJOPA-UHFFFAOYSA-N |
| INCHI | 1S/C13H17NO3/c1-8-9(11(15)16)6-5-7-10(8)14-12(17)13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16) |
| Isómeros SMILES | CC1=C(C=CC=C1NC(=O)C(C)(C)C)C(=O)O |
| PubChem CID | 869667 |
| Peso molecular | 235.28 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acylaminobenzoic acid and derivatives |
| Alternative Parents | Benzoic acids Anilides N-arylamides Benzoyl derivatives Toluenes Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Acylaminobenzoic acid or derivatives - Benzoic acid - Anilide - Benzoyl - N-arylamide - Toluene - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
| External Descriptors | Not available |
| Peso molecular | 235.280 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 235.121 Da |
| Monoisotopic Mass | 235.121 Da |
| Topological Polar Surface Area | 66.400 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 306.000 |
| 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 |
