| Canonical Smiles | CC1=C(C=C(C=C1O)N)C(=O)O |
|---|---|
| IUPAC Name | 5-amino-3-hydroxy-2-methylbenzoic acid |
| InChIKey | MBMFYWDQFUONAO-UHFFFAOYSA-N |
| INCHI | 1S/C8H9NO3/c1-4-6(8(11)12)2-5(9)3-7(4)10/h2-3,10H,9H2,1H3,(H,11,12) |
| Molecular Weight | 167.16 |
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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 | Hydroxybenzoic acid derivatives |
| Alternative Parents | Aminobenzoic acids Benzoic acids m-Aminophenols Ortho cresols Benzoyl derivatives Aniline and substituted anilines Aminotoluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Amino acids Carboxylic acids Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzoic acid - Aminobenzoic acid or derivatives - Hydroxybenzoic acid - Benzoic acid - M-aminophenol - Aminophenol - Benzoyl - O-cresol - Aniline or substituted anilines - Aminotoluene - Toluene - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Primary amine - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. |
| External Descriptors | Not available |
| Molecular Weight | 167.160 g/mol |
|---|---|
| XLogP3 | 0.800 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 167.058 Da |
| Monoisotopic Mass | 167.058 Da |
| Topological Polar Surface Area | 83.600 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 183.000 |
| 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 |
