| Canonical Smiles | CNC1=C(C=C(C=C1)C#N)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 4-(methylamino)-3-nitrobenzonitrile |
| InChIKey | KTWMUUHEGDUZCG-UHFFFAOYSA-N |
| INCHI | 1S/C8H7N3O2/c1-10-7-3-2-6(5-9)4-8(7)11(12)13/h2-4,10H,1H3 |
| Isomeric SMILES | CNC1=C(C=C(C=C1)C#N)[N+](=O)[O-] |
| Molecular Weight | 177.2 |
| Reaxy-Rn | 2939174 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2939174&ln= |
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 | Nitrobenzenes |
| Alternative Parents | Phenylalkylamines Nitroaromatic compounds Benzonitriles Aniline and substituted anilines Secondary alkylarylamines 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 | Nitrobenzene - Benzonitrile - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Cyanide - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic salt - Organic oxide - 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 | 177.160 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 177.054 Da |
| Monoisotopic Mass | 177.054 Da |
| Topological Polar Surface Area | 81.600 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 240.000 |
| 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 |
