3-(5-methyl-2-furyl)-N-(4-nitrophenyl)acrylamide , CAS No.1164546-20-6

CAS: 1164546-20-6 Cat. No.: M935205 Molecular Weight: 272.260

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(O1)/C=C/C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: (E)-3-(5-methylfuran-2-yl)-N-(4-nitrophenyl)prop-2-enamide
• InChIKey: BKSJPILHDNOBQP-CMDGGOBGSA-N
• INCHI: 1S/C14H12N2O4/c1-10-2-7-13(20-10)8-9-14(17)15-11-3-5-12(6-4-11)16(18)19/h2-9H,1H3,(H,15,17)/b9-8+
• Molecular Weight: 272.260

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: Anilides Nitroaromatic compounds N-arylamides Heteroaromatic compounds Furans Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - Furan - Heteroaromatic compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Oxacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic zwitterion - Organic oxygen compound - Organopnictogen compound - Organic salt - Organic oxide - 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: 272.260 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 272.08 Da
• Monoisotopic Mass: 272.08 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 383.000
• 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