| Canonical Smiles | CCOC(=O)C1=CC=C(N1)C(=O)O |
|---|---|
| IUPAC Name | 5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid |
| InChIKey | BMQLZHDFXVPFKX-UHFFFAOYSA-N |
| INCHI | 1S/C8H9NO4/c1-2-13-8(12)6-4-3-5(9-6)7(10)11/h3-4,9H,2H2,1H3,(H,10,11) |
| Isomeric SMILES | CCOC(=O)C1=CC=C(N1)C(=O)O |
| Alternate CAS | 952569-58-3 |
| PubChem CID | 821085 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrroles |
| Subclass | Pyrrole carboxylic acids and derivatives |
| Intermediate Tree Nodes | Pyrrole carboxylic acids |
| Direct Parent | Pyrrole 2-carboxylic acids |
| Alternative Parents | Substituted pyrroles Dicarboxylic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrrole-2-carboxylic acid - Dicarboxylic acid or derivatives - Substituted pyrrole - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrrole 2-carboxylic acids. These are pyrrole carboxylic acids where the carboxyl group is attached at position C2. |
| External Descriptors | Not available |
| Molecular Weight | 183.160 g/mol |
|---|---|
| XLogP3 | 1.100 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 183.053 Da |
| Monoisotopic Mass | 183.053 Da |
| Topological Polar Surface Area | 79.400 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 216.000 |
| 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 |
