| Canonical Smiles | CCNC1=C(C(=C(S1)Br)[N+](=O)[O-])[N+](=O)[O-] |
|---|---|
| IUPAC Name | 5-bromo-N-ethyl-3,4-dinitrothiophen-2-amine |
| InChIKey | RKMTTZCMSYZLQW-UHFFFAOYSA-N |
| INCHI | 1S/C6H6BrN3O4S/c1-2-8-6-4(10(13)14)3(9(11)12)5(7)15-6/h8H,2H2,1H3 |
| Isomeric SMILES | CCNC1=C(C(=C(S1)Br)[N+](=O)[O-])[N+](=O)[O-] |
| PubChem CID | 2779554 |
| Molecular Weight | 296.1 |
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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 | 3,4,5-trisubstituted-2-aminothiophenes Nitroaromatic compounds Secondary alkylarylamines Aryl bromides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-nitrothiophene - 3,4,5-trisubstituted-2-aminothiophene - Nitroaromatic compound - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - 2-aminothiophene - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organonitrogen compound - Organobromide - Amine - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - 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 | 296.100 g/mol |
|---|---|
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Exact Mass | 294.926 Da |
| Monoisotopic Mass | 294.926 Da |
| Topological Polar Surface Area | 132.000 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 268.000 |
| 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 |
