| Canonical Smiles | C1=C(SC(=C1[N+](=O)[O-])C(=O)O)Br |
|---|---|
| IUPAC Name | 5-bromo-3-nitrothiophene-2-carboxylic acid |
| InChIKey | HJCDDONOCCNMLW-UHFFFAOYSA-N |
| INCHI | 1S/C5H2BrNO4S/c6-3-1-2(7(10)11)4(12-3)5(8)9/h1H,(H,8,9) |
| Molecular Weight | 252.04 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Thiophenes |
| Subclass | Nitrothiophenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 3-nitrothiophenes |
| Alternative Parents | Thiophene carboxylic acids Nitroaromatic compounds 2,3,5-trisubstituted thiophenes Aryl bromides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-nitrothiophene - Nitroaromatic compound - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Aryl bromide - Aryl halide - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Organic salt - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organic oxide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3-nitrothiophenes. These are aromatic heterocyclic compound containing a nitro group attached to a thiophene ring a the 3-position. |
| External Descriptors | Not available |
| Molecular Weight | 252.040 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 250.889 Da |
| Monoisotopic Mass | 250.889 Da |
| Topological Polar Surface Area | 111.000 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 218.000 |
| 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 |
