1H-Benzimidazol-2-acetonitrile, alpha((4-nitrophenyl)methylene)- , CAS No.57319-67-2

CAS: 57319-67-2 Cat. No.: H1022070 Peso molecular: 290.280 Número EC: 684-333-2

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)NC(=N2)/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C#N
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-(4-nitrophenyl)prop-2-enenitrile
• InChIKey: ZTVALRSSNNLXKO-FMIVXFBMSA-N
• INCHI: 1S/C16H10N4O2/c17-10-12(9-11-5-7-13(8-6-11)20(21)22)16-18-14-3-1-2-4-15(14)19-16/h1-9H,(H,18,19)/b12-9+
• Peso molecular: 290.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Carbonitrile - Nitrile - Organic oxoazanium - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic zwitterion - Organic oxygen compound - Organic oxide - Organic nitrogen compound - 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

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: 290.280 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 290.08 Da
• Monoisotopic Mass: 290.08 Da
• Topological Polar Surface Area: 98.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 496.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1