| Canonical Smiles | CN1C=NC(=C1CCl)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 5-(chloromethyl)-1-methyl-4-nitroimidazole |
| InChIKey | ZADABFJLBASRIB-UHFFFAOYSA-N |
| INCHI | 1S/C5H6ClN3O2/c1-8-3-7-5(9(10)11)4(8)2-6/h3H,2H2,1H3 |
| Molecular Weight | 175.57 |
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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 Imidolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl chlorides Organic cations |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitroaromatic compound - Nitroimidazole - N-substituted imidazole - Imidolactam - 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 - Alkyl halide - Organonitrogen compound - Organochloride - Alkyl chloride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxygen compound - Organic cation - 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 | 175.570 g/mol |
|---|---|
| XLogP3 | -0.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 175.015 Da |
| Monoisotopic Mass | 175.015 Da |
| Topological Polar Surface Area | 63.600 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 160.000 |
| 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 |
