N-(5-acetyl-6-methyl-2-oxo-2H-pyran-3-yl)-4-nitrobenzenecarboxamide , CAS No.338418-33-0

CAS: 338418-33-0 Cat. No.: N973806 Peso molecular: 316.27 PubChem CID: 1475731

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C(=O)O1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)C
• IUPAC Name: N-(5-acetyl-6-methyl-2-oxopyran-3-yl)-4-nitrobenzamide
• InChIKey: GDHHNKUNAYRGOI-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O6/c1-8(18)12-7-13(15(20)23-9(12)2)16-14(19)10-3-5-11(6-4-10)17(21)22/h3-7H,1-2H3,(H,16,19)
• Isómeros SMILES: CC1=C(C=C(C(=O)O1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)C
• PubChem CID: 1475731
• Peso molecular: 316.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Benzamides Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Pyranones and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Lactones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl ketone - Aryl alkyl ketone - Pyranone - Pyran - Heteroaromatic compound - Carboxamide group - Ketone - Lactone - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Oxacycle - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 316.260 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 316.07 Da
• Monoisotopic Mass: 316.07 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 620.000
• 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