N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide , CAS No.719776

CAS: 719776 Cat. No.: N1001914 Peso molecular: 324.330

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)C(=O)NCCC2=NC3=CC=CC=C3N2)[N+](=O)[O-]
• IUPAC Name: N-[2-(1H-benzimidazol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
• InChIKey: JPRUSVVGPCANJQ-UHFFFAOYSA-N
• INCHI: 1S/C17H16N4O3/c1-11-6-7-12(10-15(11)21(23)24)17(22)18-9-8-16-19-13-4-2-3-5-14(13)20-16/h2-7,10H,8-9H2,1H3,(H,18,22)(H,19,20)
• Peso molecular: 324.330

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: p-Toluamides Benzamides Nitrotoluenes Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Heteroaromatic compounds Imidazoles Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Benzamide - Benzoic acid or derivatives - Benzimidazole - P-toluamide - Toluamide - Nitroaromatic compound - Benzoyl - Toluene - Benzenoid - Monocyclic benzene moiety - Imidazole - Azole - Heteroaromatic compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxamide group - C-nitro compound - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organic zwitterion - Hydrocarbon derivative - Organonitrogen compound - Organooxygen 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: 324.330 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 324.122 Da
• Monoisotopic Mass: 324.122 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 467.000
• 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