1-(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole , CAS No.1020242-98-1

CAS: 1020242-98-1 Cat. No.: N989856 PubChem CID: 26434133

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1COC2=C(O1)C=C(C(=C2)[N+](=O)[O-])N3C=CN=C3
• IUPAC Name: 1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole
• InChIKey: MNPACLWGEWTYAW-UHFFFAOYSA-N
• INCHI: 1S/C11H9N3O4/c15-14(16)9-6-11-10(17-3-4-18-11)5-8(9)13-2-1-12-7-13/h1-2,5-7H,3-4H2
• Isómeros SMILES: C1COC2=C(O1)C=C(C(=C2)[N+](=O)[O-])N3C=CN=C3
• PubChem CID: 26434133

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Nitroaromatic compounds Alkyl aryl ethers Para dioxins N-substituted imidazoles Benzenoids Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Nitroaromatic compound - Alkyl aryl ether - N-substituted imidazole - Para-dioxin - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Organic nitro compound - C-nitro compound - Oxacycle - Ether - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organic salt - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 247.210 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 247.059 Da
• Monoisotopic Mass: 247.059 Da
• Topological Polar Surface Area: 82.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 322.000
• 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