| Canonical Smiles | C1=CC=C(C=C1)C(=O)NCC(=O)CCC(=O)O |
|---|---|
| IUPAC Name | 5-benzamido-4-oxopentanoic acid |
| InChIKey | IITDXGVVBHAMHN-UHFFFAOYSA-N |
| INCHI | 1S/C12H13NO4/c14-10(6-7-11(15)16)8-13-12(17)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,17)(H,15,16) |
| Isomeric SMILES | C1=CC=C(C=C1)C(=O)NCC(=O)CCC(=O)O |
| PubChem CID | 14817112 |
| Molecular Weight | 235.24 |
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 | Benzamides |
| Alternative Parents | Gamma-keto acids and derivatives Benzoyl derivatives Secondary carboxylic acid amides Ketones Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzamide - Benzoyl - Gamma-keto acid - Keto acid - Carboxamide group - Ketone - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 235.240 g/mol |
|---|---|
| XLogP3 | 0.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 235.084 Da |
| Monoisotopic Mass | 235.084 Da |
| Topological Polar Surface Area | 83.500 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 295.000 |
| 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 |
