| Canonical Smiles | CC1=CC(=C(C=C1OC)C#N)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 5-methoxy-4-methyl-2-nitrobenzonitrile |
| InChIKey | CXRPOPCPERTRGF-UHFFFAOYSA-N |
| INCHI | 1S/C9H8N2O3/c1-6-3-8(11(12)13)7(5-10)4-9(6)14-2/h3-4H,1-2H3 |
| Isomeric SMILES | CC1=CC(=C(C=C1OC)C#N)[N+](=O)[O-] |
| PubChem CID | 69405210 |
| Molecular Weight | 192.17 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Nitrophenyl ethers |
| Alternative Parents | Nitrotoluenes Methoxyanilines Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Benzonitriles Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organic salts Organic oxides Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Nitrophenyl ether - Nitrotoluene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzonitrile - Phenol ether - Methoxybenzene - Alkyl aryl ether - Toluene - 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 - Organonitrogen compound - Cyanide - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound |
| Description | 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 |
| Molecular Weight | 192.170 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| 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 | 265.000 |
| 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 |
