N-phenyl-1,3-benzodioxole-5-carboxamide , CAS No.40141-72-8

CAS: 40141-72-8 Cat. No.: N1019708 Molecular Weight: 241.240

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)C(=O)NC3=CC=CC=C3
• IUPAC Name: N-phenyl-1,3-benzodioxole-5-carboxamide
• InChIKey: BYYSRQHVIOZWEJ-UHFFFAOYSA-N
• INCHI: 1S/C14H11NO3/c16-14(15-11-4-2-1-3-5-11)10-6-7-12-13(8-10)18-9-17-12/h1-8H,9H2,(H,15,16)
• Molecular Weight: 241.240

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: Benzodioxoles Secondary carboxylic acid amides Oxacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Benzodioxole - Carboxamide group - Secondary carboxylic acid amide - Acetal - Carboxylic acid derivative - Organoheterocyclic compound - Oxacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic 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: 241.240 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 241.074 Da
• Monoisotopic Mass: 241.074 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 301.000
• 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