| Pubchem Sid | 504759324 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504759324 |
| Canonical Smiles | C1=CC2=C(C(=C1)Br)NC(=C2)C(=O)O |
| IUPAC Name | 7-bromo-1H-indole-2-carboxylic acid |
| InChIKey | ZKGMXVLKFBRKNN-UHFFFAOYSA-N |
| INCHI | 1S/C9H6BrNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13) |
| Isomeric SMILES | C1=CC2=C(C(=C1)Br)NC(=C2)C(=O)O |
| WGK Germany | 3 |
| Molecular Weight | 240.05 |
| Reaxy-Rn | 154422 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=154422&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Indolecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indolecarboxylic acids and derivatives |
| Alternative Parents | Indoles Pyrrole 2-carboxylic acids Substituted pyrroles Benzenoids Aryl bromides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indolecarboxylic acid derivative - Indole - Pyrrole-2-carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - Aryl halide - Benzenoid - Substituted pyrrole - Aryl bromide - Heteroaromatic compound - Pyrrole - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. |
| External Descriptors | Not available |
| Melt Point(°C) | 238-243°C |
|---|---|
| Molecular Weight | 240.050 g/mol |
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 238.958 Da |
| Monoisotopic Mass | 238.958 Da |
| Topological Polar Surface Area | 53.100 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 222.000 |
| 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 |
E2326169