| Canonical Smiles | CC1=CC2=C(C=C1)OC=C2C(=O)O |
|---|---|
| IUPAC Name | 5-methyl-1-benzofuran-3-carboxylic acid |
| InChIKey | ZTOSOLQWPWTEEA-UHFFFAOYSA-N |
| INCHI | 1S/C10H8O3/c1-6-2-3-9-7(4-6)8(5-13-9)10(11)12/h2-5H,1H3,(H,11,12) |
| Molecular Weight | 176.17 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzofurans |
| Alternative Parents | Furoic acids Furan-3-carboxylic acids Benzenoids Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzofuran - Furoic acid or derivatives - Furan-3-carboxylic acid - Furan-3-carboxylic acid or derivatives - Furoic acid - Benzenoid - Furan - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
| External Descriptors | Not available |
| Molecular Weight | 176.170 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 176.047 Da |
| Monoisotopic Mass | 176.047 Da |
| Topological Polar Surface Area | 50.400 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 214.000 |
| 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 |
