| Canonical Smiles | CC1=C(C=C(C=C1)NC(=O)C)C(=O)O |
|---|---|
| IUPAC Name | 5-acetamido-2-methylbenzoic acid |
| InChIKey | JWEWTGQYHKEENE-UHFFFAOYSA-N |
| INCHI | 1S/C10H11NO3/c1-6-3-4-8(11-7(2)12)5-9(6)10(13)14/h3-5H,1-2H3,(H,11,12)(H,13,14) |
| Isomeric SMILES | CC1=C(C=C(C=C1)NC(=O)C)C(=O)O |
| PubChem CID | 8167139 |
| Molecular Weight | 193.19 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Acetanilides N-acetylarylamines Benzoic acids Benzoyl derivatives Toluenes Acetamides Secondary carboxylic acid amides Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Acylaminobenzoic acid or derivatives - Acetanilide - Benzoic acid - N-acetylarylamine - Anilide - Benzoyl - N-arylamide - Toluene - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - 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 | 193.200 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 193.074 Da |
| Monoisotopic Mass | 193.074 Da |
| Topological Polar Surface Area | 66.400 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 240.000 |
| 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 |
