N-(2,5-dimethoxyphenyl)-5-nitrofuran-2-carboxamide , CAS No.307338-15-4

CAS: 307338-15-4 Cat. No.: N945316 Molecular Weight: 292.240

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)OC)NC(=O)C2=CC=C(O2)[N+](=O)[O-]
• IUPAC Name: N-(2,5-dimethoxyphenyl)-5-nitrofuran-2-carboxamide
• InChIKey: TUBXKLDMCKTLFR-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O6/c1-19-8-3-4-10(20-2)9(7-8)14-13(16)11-5-6-12(21-11)15(17)18/h3-7H,1-2H3,(H,14,16)
• Molecular Weight: 292.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Furanilides
            • Level7 2-furanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides - Furanilides
• Direct Parent: 2-furanilides
• Alternative Parents: Dimethoxybenzenes Methoxyanilines 2-heteroaryl carboxamides Anisoles Furoic acid and derivatives Nitroaromatic compounds Nitrofurans Phenoxy compounds Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-furanilide - Dimethoxybenzene - P-dimethoxybenzene - Methoxyaniline - Phenol ether - 2-heteroaryl carboxamide - Furoic acid or derivatives - Methoxybenzene - 2-nitrofuran - Anisole - Nitroaromatic compound - Phenoxy compound - Alkyl aryl ether - Heteroaromatic compound - Furan - C-nitro compound - Carboxamide group - Organic nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Oxacycle - Organic oxoazanium - Organoheterocyclic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic zwitterion - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-furanilides. These are aromatic heterocyclic compounds contaning a furan ring that is substituted at the 2-position with an anilide.
• 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: 292.240 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 292.07 Da
• Monoisotopic Mass: 292.07 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 385.000
• 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