1-(7-Nitrodibenzo[b,d]furan-2-yl)ethanone , CAS No.173846-17-8

CAS: 173846-17-8 Cat. No.: N1006145 PubChem CID: 7065409

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC2=C(C=C1)OC3=C2C=CC(=C3)[N+](=O)[O-]
• IUPAC Name: 1-(7-nitrodibenzofuran-2-yl)ethanone
• InChIKey: VHNWACCPZKFEBW-UHFFFAOYSA-N
• INCHI: 1S/C14H9NO4/c1-8(16)9-2-5-13-12(6-9)11-4-3-10(15(17)18)7-14(11)19-13/h2-7H,1H3
• Isomeric SMILES: CC(=O)C1=CC2=C(C=C1)OC3=C2C=CC(=C3)[N+](=O)[O-]
• PubChem CID: 7065409

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Dibenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Dibenzofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzofurans
• Alternative Parents: Acetophenones Nitroaromatic compounds Aryl alkyl ketones Heteroaromatic compounds Furans Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzofuran - Acetophenone - Nitroaromatic compound - Aryl ketone - Aryl alkyl ketone - Benzenoid - Furan - Heteroaromatic compound - Ketone - C-nitro compound - Organic nitro compound - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aldehyde - Organic oxygen compound - Organopnictogen compound - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzofurans. These are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan 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: 255.220 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 255.053 Da
• Monoisotopic Mass: 255.053 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 391.000
• 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