6-nitro-2-phenyl-1H-1,3-benzimidazol-1-ol , CAS No.10066-14-5

CAS: 10066-14-5 Cat. No.: N1307358 Peso molecular: 255.23

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=NC3=C(N2O)C=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 1-hydroxy-6-nitro-2-phenylbenzimidazole
• InChIKey: LGTQPMJREMHZJV-UHFFFAOYSA-N
• INCHI: 1S/C13H9N3O3/c17-15-12-8-10(16(18)19)6-7-11(12)14-13(15)9-4-2-1-3-5-9/h1-8,17H
• Peso molecular: 255.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Phenylimidazoles 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 zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - 2-phenylimidazole - Nitroaromatic compound - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic zwitterion - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
• 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: 255.230 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 255.064 Da
• Monoisotopic Mass: 255.064 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 341.000
• 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