| Canonical Smiles | C1=CC(=CC=C1CI)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 1-(iodomethyl)-4-nitrobenzene |
| InChIKey | INKNHBKFSPIMKS-UHFFFAOYSA-N |
| INCHI | 1S/C7H6INO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2 |
| Isomeric SMILES | C1=CC(=CC=C1CI)[N+](=O)[O-] |
| PubChem CID | 76598 |
| Molecular Weight | 263.04 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Nitrobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrobenzenes |
| Alternative Parents | Nitroaromatic compounds Benzyl halides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Alkyl iodides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzene - Nitroaromatic compound - Benzyl halide - 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 - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organoiodide - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl iodide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. |
| External Descriptors | Not available |
| Molecular Weight | 263.030 g/mol |
|---|---|
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 262.944 Da |
| Monoisotopic Mass | 262.944 Da |
| Topological Polar Surface Area | 45.800 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 138.000 |
| 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 |
