| Sonrisas canónicas | C1=CC=C(C=C1)CCN2C=NC3=C2C=CC(=C3)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 5-nitro-1-(2-phenylethyl)benzimidazole |
| InChIKey | STRPGOKXXQCJHS-UHFFFAOYSA-N |
| INCHI | 1S/C15H13N3O2/c19-18(20)13-6-7-15-14(10-13)16-11-17(15)9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2 |
| Isómeros SMILES | C1=CC=C(C=C1)CCN2C=NC3=C2C=CC(=C3)[N+](=O)[O-] |
| CAS alternativo | 632301-29-2 |
| PubChem CID | 1251032 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Benzimidazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzimidazoles |
| Alternative Parents | Nitroaromatic compounds N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzimidazole - Nitroaromatic compound - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). |
| External Descriptors | Not available |
| Peso molecular | 267.280 g/mol |
|---|---|
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 267.101 Da |
| Monoisotopic Mass | 267.101 Da |
| Topological Polar Surface Area | 63.600 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 339.000 |
| 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 |
