| Sonrisas canónicas | CCOC1=C(C=C(C=C1)[N+](=O)[O-])C#N |
|---|---|
| IUPAC Name | 2-ethoxy-5-nitrobenzonitrile |
| InChIKey | QNHGKWZNRFNTDJ-UHFFFAOYSA-N |
| INCHI | 1S/C9H8N2O3/c1-2-14-9-4-3-8(11(12)13)5-7(9)6-10/h3-5H,2H2,1H3 |
| Isómeros SMILES | CCOC1=C(C=C(C=C1)[N+](=O)[O-])C#N |
| PubChem CID | 16459917 |
| Peso molecular | 192.174 |
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 | Phenoxy compounds Phenol ethers Nitroaromatic compounds Benzonitriles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Benzonitrile - Phenol ether - 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 - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - 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 | 192.170 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 192.053 Da |
| Monoisotopic Mass | 192.053 Da |
| Topological Polar Surface Area | 78.800 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 253.000 |
| 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 |
