| Canonical Smiles | CC1=C(N(C=N1)C)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 1,4-dimethyl-5-nitroimidazole |
| InChIKey | FEGUTYIXCZDKJV-UHFFFAOYSA-N |
| INCHI | 1S/C5H7N3O2/c1-4-5(8(9)10)7(2)3-6-4/h3H,1-2H3 |
| Isomeric SMILES | CC1=C(N(C=N1)C)[N+](=O)[O-] |
| Alternate CAS | 57658-79-4 |
| PubChem CID | 148812 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Imidazoles |
| Intermediate Tree Nodes | Substituted imidazoles |
| Direct Parent | Nitroimidazoles |
| Alternative Parents | Nitroaromatic compounds N-substituted imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitroaromatic compound - Nitroimidazole - N-substituted imidazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitroimidazoles. These are compounds containing an imidazole ring which bears a nitro group. |
| External Descriptors | Not available |
| Molecular Weight | 141.130 g/mol |
|---|---|
| XLogP3 | 1.000 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 141.054 Da |
| Monoisotopic Mass | 141.054 Da |
| Topological Polar Surface Area | 63.600 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 144.000 |
| 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 |
