| Canonical Smiles | CC(C)(C)C(=O)NC1=C(C=C(C=C1)Cl)C(=O)O |
|---|---|
| IUPAC Name | 5-chloro-2-(2,2-dimethylpropanoylamino)benzoic acid |
| InChIKey | LDTDXXMUSRIYOX-UHFFFAOYSA-N |
| INCHI | 1S/C12H14ClNO3/c1-12(2,3)11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16) |
| Molecular Weight | 255.7 |
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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 | Not available |
| Direct Parent | Acylaminobenzoic acid and derivatives |
| Alternative Parents | 3-halobenzoic acids Halobenzoic acids Anilides Benzoic acids Benzoyl derivatives N-arylamides Chlorobenzenes Aryl chlorides Vinylogous amides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organochlorides Carbonyl compounds Organopnictogen compounds Organic oxides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Acylaminobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid - Anilide - Benzoyl - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound |
| Description | 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 |
| Molecular Weight | 255.700 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 255.066 Da |
| Monoisotopic Mass | 255.066 Da |
| Topological Polar Surface Area | 66.400 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 311.000 |
| 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 |
