3-(2-Furyl)-1-(4-nitrophenyl)prop-2-en-1-one , CAS No.136353-19-0

CAS: 136353-19-0 Cat. No.: F994580 Molecular Weight: 243.210

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=COC(=C1)/C=C/C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: (E)-3-(furan-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
• InChIKey: IHVZZXXTLZVZKT-BQYQJAHWSA-N
• INCHI: 1S/C13H9NO4/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H/b8-7+
• Molecular Weight: 243.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Benzoyl derivatives Aryl ketones Heteroaromatic compounds Furans Enones Acryloyl compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl ketone - Acryloyl-group - Enone - Furan - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Ketone - C-nitro compound - Organic nitro compound - Oxacycle - Organoheterocyclic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing 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: 243.210 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 243.053 Da
• Monoisotopic Mass: 243.053 Da
• Topological Polar Surface Area: 76.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 339.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1