| Sonrisas canónicas | COC1=C(C=C(C(=C1)CC#N)[N+](=O)[O-])OC |
|---|---|
| IUPAC Name | 2-(4,5-dimethoxy-2-nitrophenyl)acetonitrile |
| InChIKey | PKDJSFDIQCAPSY-UHFFFAOYSA-N |
| INCHI | 1S/C10H10N2O4/c1-15-9-5-7(3-4-11)8(12(13)14)6-10(9)16-2/h5-6H,3H2,1-2H3 |
| Isómeros SMILES | COC1=C(C=C(C(=C1)CC#N)[N+](=O)[O-])OC |
| PubChem CID | 222992 |
| Peso molecular | 222.2 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Nitrobenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitrophenyl ethers |
| Alternative Parents | Dimethoxybenzenes Methoxyanilines Benzyl cyanides Phenoxy compounds Nitroaromatic compounds Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrophenyl ether - O-dimethoxybenzene - Dimethoxybenzene - Benzyl-cyanide - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic zwitterion - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring. |
| External Descriptors | Not available |
| Peso molecular | 222.200 g/mol |
|---|---|
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 222.064 Da |
| Monoisotopic Mass | 222.064 Da |
| Topological Polar Surface Area | 88.100 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 293.000 |
| 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 |
