| Sonrisas canónicas | CN1CCN(CC1)CC2=CC(=CC=C2)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 1-methyl-4-[(3-nitrophenyl)methyl]piperazine |
| InChIKey | QXWROCIDLCOGKL-UHFFFAOYSA-N |
| INCHI | 1S/C12H17N3O2/c1-13-5-7-14(8-6-13)10-11-3-2-4-12(9-11)15(16)17/h2-4,9H,5-8,10H2,1H3 |
| Isómeros SMILES | CN1CCN(CC1)CC2=CC(=CC=C2)[N+](=O)[O-] |
| PubChem CID | 1377109 |
| Peso molecular | 235.29 |
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 | Nitrobenzenes |
| Alternative Parents | Phenylmethylamines Nitroaromatic compounds Benzylamines N-methylpiperazines Aralkylamines Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitrobenzene - Benzylamine - Nitroaromatic compound - Phenylmethylamine - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Azacycle - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Amine - Aromatic heteromonocyclic compound |
| Descripción | 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 |
| Peso molecular | 235.280 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 235.132 Da |
| Monoisotopic Mass | 235.132 Da |
| Topological Polar Surface Area | 52.300 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 259.000 |
| 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 |
