(3-Methyl-5-nitro-2-benzofuranyl)phenylmethanone , CAS No.400076-05-3

CAS: 400076-05-3 Cat. No.: M947823 Molecular Weight: 281.27 PubChem CID: 1473413

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(OC2=C1C=C(C=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C3
• IUPAC Name: (3-methyl-5-nitro-1-benzofuran-2-yl)-phenylmethanone
• InChIKey: LFQBPZMWMNZWET-UHFFFAOYSA-N
• INCHI: 1S/C16H11NO4/c1-10-13-9-12(17(19)20)7-8-14(13)21-16(10)15(18)11-5-3-2-4-6-11/h2-9H,1H3
• Isomeric SMILES: CC1=C(OC2=C1C=C(C=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C3
• PubChem CID: 1473413
• Molecular Weight: 281.27

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: Benzofurans Nitroaromatic compounds Benzoyl derivatives Heteroaromatic compounds Furans Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - Benzofuran - Nitroaromatic compound - Benzoyl - Monocyclic benzene moiety - Benzenoid - Furan - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Oxacycle - Organic oxoazanium - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - 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: 281.260 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 281.069 Da
• Monoisotopic Mass: 281.069 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 413.000
• 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