2-(4,5-Dimethoxy-2-nitrophenyl)-1H-benzimidazole - ≥97% , CAS No.329082-06-6

CAS: 329082-06-6 Cat. No.: D989219 Molecular Weight: 299.280

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C(=C1)C2=NC3=CC=CC=C3N2)[N+](=O)[O-])OC
• IUPAC Name: 2-(4,5-dimethoxy-2-nitrophenyl)-1H-benzimidazole
• InChIKey: BRTFSWIAKCRHFP-UHFFFAOYSA-N
• INCHI: 1S/C15H13N3O4/c1-21-13-7-9(12(18(19)20)8-14(13)22-2)15-16-10-5-3-4-6-11(10)17-15/h3-8H,1-2H3,(H,16,17)
• Molecular Weight: 299.280

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 Nitrophenyl ethers Dimethoxybenzenes Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds Alkyl aryl ethers Heteroaromatic compounds Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic zwitterions Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - 2-phenylimidazole - Nitrophenyl ether - Dimethoxybenzene - O-dimethoxybenzene - Nitrobenzene - Methoxyaniline - Phenoxy compound - Phenol ether - Nitroaromatic compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Organic nitro compound - C-nitro compound - Ether - Azacycle - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic nitrogen compound - Organic zwitterion - 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: 299.280 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 299.091 Da
• Monoisotopic Mass: 299.091 Da
• Topological Polar Surface Area: 93.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 403.000
• 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