| Canonical Smiles | CCO[Si](CCCNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])(OCC)OCC |
|---|---|
| IUPAC Name | 2,4-dinitro-N-(3-triethoxysilylpropyl)aniline |
| InChIKey | PKFHRDQMVBGXGO-UHFFFAOYSA-N |
| INCHI | 1S/C15H25N3O7Si/c1-4-23-26(24-5-2,25-6-3)11-7-10-16-14-9-8-13(17(19)20)12-15(14)18(21)22/h8-9,12,16H,4-7,10-11H2,1-3H3 |
| Isomeric SMILES | CCO[Si](CCCNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])(OCC)OCC |
| PubChem CID | 11463352 |
| Molecular Weight | 387.464 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Aniline and substituted anilines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dinitroanilines |
| Alternative Parents | Nitrobenzenes Trialkoxysilanes Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines Silyl ethers Propargyl-type 1,3-dipolar organic compounds Organoheterosilanes Organic oxoazanium compounds Organic metalloid salts Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Dinitroaniline - Nitrobenzene - Nitroaromatic compound - Trialkoxysilane - Phenylalkylamine - Secondary aliphatic/aromatic amine - Alkoxysilane - C-nitro compound - Silyl ether - Organic nitro compound - Organic oxoazanium - Secondary amine - Organoheterosilane - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic metalloid salt - Organic oxide - Organic nitrogen compound - Organosilicon compound - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic zwitterion - Organic oxygen compound - Organic metalloid moeity - Amine - Organic salt - Organonitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group. |
| External Descriptors | Not available |
| Melt Point(°C) | 28° |
|---|---|
| Molecular Weight | 387.460 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 11 |
| Exact Mass | 387.146 Da |
| Monoisotopic Mass | 387.146 Da |
| Topological Polar Surface Area | 131.000 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 427.000 |
| 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 |
