5-chloro-6-(chloroacetyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one , CAS No.897545-85-6

CAS: 897545-85-6 Cat. No.: C1248584 PubChem CID: 17352819

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C2=C(C=C(C(=C2)C(=O)CCl)Cl)N(C1=O)C
• IUPAC Name: 5-chloro-6-(2-chloroacetyl)-1,3-dimethylbenzimidazol-2-one
• InChIKey: DEGWFJLHRSUUSN-UHFFFAOYSA-N
• INCHI: 1S/C11H10Cl2N2O2/c1-14-8-3-6(10(16)5-12)7(13)4-9(8)15(2)11(14)17/h3-4H,5H2,1-2H3
• Isomeric SMILES: CN1C2=C(C=C(C(=C2)C(=O)CCl)Cl)N(C1=O)C
• PubChem CID: 17352819

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Aryl alkyl ketones N-substituted imidazoles Benzenoids Aryl chlorides Vinylogous halides Heteroaromatic compounds Alpha-chloroketones Ureas Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl alkyl ketone - Aryl ketone - Aryl chloride - Aryl halide - Benzenoid - N-substituted imidazole - Alpha-haloketone - Alpha-chloroketone - Azole - Heteroaromatic compound - Imidazole - Vinylogous halide - Urea - Ketone - Azacycle - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organochloride - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 273.110 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 272.012 Da
• Monoisotopic Mass: 272.012 Da
• Topological Polar Surface Area: 40.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 350.000
• 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