N-(4-Nitrophenyl)-2-thiophenecarboxamide - ≥90% , CAS No.39880-88-1

CAS: 39880-88-1 Cat. No.: N1027050 Molecular Weight: 248.26 PubChem CID: 2837021

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CSC(=C1)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: N-(4-nitrophenyl)thiophene-2-carboxamide
• InChIKey: FUSWAPGVSPAXMY-UHFFFAOYSA-N
• INCHI: 1S/C11H8N2O3S/c14-11(10-2-1-7-17-10)12-8-3-5-9(6-4-8)13(15)16/h1-7H,(H,12,14)
• Isomeric SMILES: C1=CSC(=C1)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-]
• PubChem CID: 2837021
• Molecular Weight: 248.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Nitrobenzenes Thiophene carboxamides Nitroaromatic compounds 2-heteroaryl carboxamides Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Nitrobenzene - 2-heteroaryl carboxamide - Nitroaromatic compound - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Heteroaromatic compound - Thiophene - Carboxamide group - Secondary carboxylic acid amide - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organic oxoazanium - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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: 248.260 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 248.026 Da
• Monoisotopic Mass: 248.026 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 298.000
• 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