| Sonrisas canónicas | C1CNCCN(C1)C2=CC=CC=C2[N+](=O)[O-] |
|---|---|
| IUPAC Name | 1-(2-nitrophenyl)-1,4-diazepane |
| InChIKey | KKGIQPLUVKLSNV-UHFFFAOYSA-N |
| INCHI | 1S/C11H15N3O2/c15-14(16)11-5-2-1-4-10(11)13-8-3-6-12-7-9-13/h1-2,4-5,12H,3,6-9H2 |
| Peso molecular | 221.260 |
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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 | Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines 1,4-diazepanes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - 1,4-diazepane - Diazepane - C-nitro compound - Tertiary amine - Organic nitro compound - Secondary aliphatic amine - Organic oxoazanium - Secondary amine - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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 | 221.260 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 221.116 Da |
| Monoisotopic Mass | 221.116 Da |
| Topological Polar Surface Area | 61.100 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 242.000 |
| 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 |
