methyl 4-{[3-nitro-2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]methyl}benzenecarboxylate , CAS No.339024-96-3

CAS: 339024-96-3 Cat. No.: M956116 Molecular Weight: 356.26 PubChem CID: 1486028

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)CN2C=C(C=C(C2=O)[N+](=O)[O-])C(F)(F)F
• IUPAC Name: methyl 4-[[3-nitro-2-oxo-5-(trifluoromethyl)pyridin-1-yl]methyl]benzoate
• InChIKey: VQXUQVFAAXKZLR-UHFFFAOYSA-N
• INCHI: 1S/C15H11F3N2O5/c1-25-14(22)10-4-2-9(3-5-10)7-19-8-11(15(16,17)18)6-12(13(19)21)20(23)24/h2-6,8H,7H2,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)CN2C=C(C=C(C2=O)[N+](=O)[O-])C(F)(F)F
• PubChem CID: 1486028
• Molecular Weight: 356.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Nitroaromatic compounds Pyridinones Dihydropyridines Heteroaromatic compounds Methyl esters Lactams Organic oxoazanium compounds Monocarboxylic acids and derivatives Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives Alkyl fluorides Organopnictogen compounds Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Nitroaromatic compound - Benzoyl - Dihydropyridine - Pyridinone - Hydropyridine - Pyridine - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Lactam - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Azacycle - Organic oxygen compound - Alkyl halide - Organic oxide - Organohalogen compound - Alkyl fluoride - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 356.250 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 356.062 Da
• Monoisotopic Mass: 356.062 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 628.000
• 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