| Canonical Smiles | CC1=CC(=C(C=C1C#N)Cl)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 5-chloro-2-methyl-4-nitrobenzonitrile |
| InChIKey | ICPPDFBNUAGZKN-UHFFFAOYSA-N |
| INCHI | 1S/C8H5ClN2O2/c1-5-2-8(11(12)13)7(9)3-6(5)4-10/h2-3H,1H3 |
| Molecular Weight | 196.59 |
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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 | Nitrotoluenes Nitroaromatic compounds Benzonitriles Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Benzonitrile - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carbonitrile - Nitrile - Organic oxoazanium - Organic salt - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic cation - 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 | 196.590 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 196.004 Da |
| Monoisotopic Mass | 196.004 Da |
| Topological Polar Surface Area | 69.600 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 255.000 |
| 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 |
