Nifurmerone , CAS No.5579-95-3

CAS: 5579-95-3 Cat. No.: N1056680 Molecular Weight: 189.550 EC Number: 101-716-7

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=C(OC(=C1)[N+](=O)[O-])C(=O)CCl
• IUPAC Name: 2-chloro-1-(5-nitrofuran-2-yl)ethanone
• InChIKey: DQJAAEADFORVGZ-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClNO4/c7-3-4(9)5-1-2-6(12-5)8(10)11/h1-2H,3H2
• Molecular Weight: 189.550

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Nitrofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Nitrofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrofurans
• Alternative Parents: Nitroaromatic compounds Aryl alkyl ketones Heteroaromatic compounds Alpha-chloroketones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic zwitterions Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - 2-nitrofuran - Aryl ketone - Aryl alkyl ketone - Alpha-haloketone - Alpha-chloroketone - Heteroaromatic compound - Ketone - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Alkyl halide - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organochloride - Alkyl chloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrofurans. These are compounds containing a furan ring which bears a nitro 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: 189.550 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 188.983 Da
• Monoisotopic Mass: 188.983 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 202.000
• 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