2-(2-Hydroxy-5-methylbenzoyl)pyrido[1,2-a][1,3]benzimidazole-4-carbonitrile , CAS No.190064-62-1

CAS: 190064-62-1 Cat. No.: H973840 Molecular Weight: 327.34 PubChem CID: 1484504

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)O)C(=O)C2=CN3C4=CC=CC=C4N=C3C(=C2)C#N
• IUPAC Name: 2-(2-hydroxy-5-methylbenzoyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
• InChIKey: DMQIXLDNRATNBD-UHFFFAOYSA-N
• INCHI: 1S/C20H13N3O2/c1-12-6-7-18(24)15(8-12)19(25)14-9-13(10-21)20-22-16-4-2-3-5-17(16)23(20)11-14/h2-9,11,24H,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1)O)C(=O)C2=CN3C4=CC=CC=C4N=C3C(=C2)C#N
• PubChem CID: 1484504
• Molecular Weight: 327.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Benzimidazoles Pyridinecarboxylic acids and derivatives Imidazo[1,2-a]pyridines Para cresols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Toluenes N-substituted imidazoles Vinylogous amides Vinylogous acids Heteroaromatic compounds Azacyclic compounds Nitriles Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Pyridine carboxylic acid or derivatives - Imidazo[1,2-a]pyridine - Benzimidazole - P-cresol - Benzoyl - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - N-substituted imidazole - Benzenoid - Pyridine - Monocyclic benzene moiety - Vinylogous amide - Vinylogous acid - Azole - Imidazole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Carbonitrile - Nitrile - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and 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: 327.300 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 327.101 Da
• Monoisotopic Mass: 327.101 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 571.000
• 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