2-(2-Nitrophenyl)-1H-benzimidazole-5-carboxylic acid , CAS No.190121-93-8

CAS: 190121-93-8 Cat. No.: N1040458 Molecular Weight: 283.24 PubChem CID: 10016663

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C2=NC3=C(N2)C=C(C=C3)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 2-(2-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
• InChIKey: VFGDEJPRBPXJHS-UHFFFAOYSA-N
• INCHI: 1S/C14H9N3O4/c18-14(19)8-5-6-10-11(7-8)16-13(15-10)9-3-1-2-4-12(9)17(20)21/h1-7H,(H,15,16)(H,18,19)
• Isomeric SMILES: C1=CC=C(C(=C1)C2=NC3=C(N2)C=C(C=C3)C(=O)O)[N+](=O)[O-]
• PubChem CID: 10016663
• Molecular Weight: 283.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Phenylimidazoles Nitrobenzenes Nitroaromatic compounds Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - 2-phenylimidazole - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - Azole - Imidazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Carboxylic acid - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic salt - Organic zwitterion - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 283.240 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 283.059 Da
• Monoisotopic Mass: 283.059 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 425.000
• 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