N-(2-Nitrophenyl)-2-oxo-2H-chromene-3-carboxamide , CAS No.314247-90-0

CAS: 314247-90-0 Cat. No.: N988362 Molecular Weight: 310.260 EC Number: 655-820-7

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)NC3=CC=CC=C3[N+](=O)[O-]
• IUPAC Name: N-(2-nitrophenyl)-2-oxochromene-3-carboxamide
• InChIKey: JIPWISGFIWQSDT-UHFFFAOYSA-N
• INCHI: 1S/C16H10N2O5/c19-15(17-12-6-2-3-7-13(12)18(21)22)11-9-10-5-1-4-8-14(10)23-16(11)20/h1-9H,(H,17,19)
• Molecular Weight: 310.260

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: Coumarins and derivatives 1-benzopyrans Nitrobenzenes Nitroaromatic compounds Pyranones and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Lactones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organic zwitterions Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Coumarin - Benzopyran - 1-benzopyran - Nitrobenzene - Nitroaromatic compound - Pyranone - Pyran - Heteroaromatic compound - Organic nitro compound - Carboxamide group - Secondary carboxylic acid amide - Lactone - C-nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Oxacycle - Carboxylic acid derivative - Organic oxoazanium - Organic zwitterion - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - 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: 310.260 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 310.059 Da
• Monoisotopic Mass: 310.059 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 539.000
• 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