Dimethyl 2-(4-methyl-3-nitrobenzamido)terephthalate , CAS No.1379036

CAS: 1379036 Cat. No.: D940293 Molecular Weight: 372.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)OC)C(=O)OC)[N+](=O)[O-]
• IUPAC Name: dimethyl 2-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
• InChIKey: XZRGUHIHGOBYTH-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2O7/c1-10-4-5-11(9-15(10)20(24)25)16(21)19-14-8-12(17(22)26-2)6-7-13(14)18(23)27-3/h4-9H,1-3H3,(H,19,21)
• Molecular Weight: 372.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: p-Phthalate esters P-phthalic acid and derivatives Benzoic acid esters p-Toluamides Benzamides Nitrobenzenes Nitrotoluenes Benzoyl derivatives Nitroaromatic compounds Dicarboxylic acids and derivatives Vinylogous amides Methyl esters Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic zwitterions Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Para-phthalic acid ester - Phthalate ester - Para_phthalic_acid - Benzoate ester - Benzamide - Benzoic acid or derivatives - Nitrotoluene - Nitrobenzene - Toluamide - P-toluamide - Benzoyl - Nitroaromatic compound - Toluene - Dicarboxylic acid or derivatives - Methyl ester - Vinylogous amide - Carboxamide group - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 372.300 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 372.096 Da
• Monoisotopic Mass: 372.096 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 589.000
• 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