| Canonical Smiles | CC1=C(C=C(S1)C(=O)N)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 5-methyl-4-nitrothiophene-2-carboxamide |
| InChIKey | DFQLMQGFILOBCQ-UHFFFAOYSA-N |
| INCHI | 1S/C6H6N2O3S/c1-3-4(8(10)11)2-5(12-3)6(7)9/h2H,1H3,(H2,7,9) |
| Molecular Weight | 186.19 |
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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 carboxamides Nitroaromatic compounds 2-heteroaryl carboxamides 2,3,5-trisubstituted thiophenes Heteroaromatic compounds Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-nitrothiophene - 2-heteroaryl carboxamide - Nitroaromatic compound - Thiophene carboxamide - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Heteroaromatic compound - Carboxamide group - C-nitro compound - Primary carboxylic acid amide - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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 | 186.190 g/mol |
|---|---|
| XLogP3 | 1.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 186.01 Da |
| Monoisotopic Mass | 186.01 Da |
| Topological Polar Surface Area | 117.000 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 215.000 |
| 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 |
