(E)-2-(1H-benzo[d]imidazol-2-yl)-3-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)amino)acrylonitrile , CAS No.1164525-23-8

CAS: 1164525-23-8 Cat. No.: E1260338 Molecular Weight: 318.3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=CC(=C2)N/C=C(\C#N)/C3=NC4=CC=CC=C4N3
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)prop-2-enenitrile
• InChIKey: MOSLLERFCQWUHO-VAWYXSNFSA-N
• INCHI: 1S/C18H14N4O2/c19-10-12(18-21-14-3-1-2-4-15(14)22-18)11-20-13-5-6-16-17(9-13)24-8-7-23-16/h1-6,9,11,20H,7-8H2,(H,21,22)/b12-11+
• Molecular Weight: 318.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Benzimidazoles Secondary alkylarylamines Alkyl aryl ethers Para dioxins Benzenoids Imidazoles Heteroaromatic compounds Oxacyclic compounds Nitriles Enamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Benzimidazole - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Para-dioxin - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Enamine - Ether - Oxacycle - Carbonitrile - Nitrile - Azacycle - Secondary amine - Amine - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• 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: 318.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 318.112 Da
• Monoisotopic Mass: 318.112 Da
• Topological Polar Surface Area: 83.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 528.000
• 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