Dimethyl 2-(2,4-dinitrophenyl)malonate , CAS No.59562-41-3

CAS: 59562-41-3 Cat. No.: D974632 Molecular Weight: 298.21 PubChem CID: 3744583

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C(C1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
• IUPAC Name: dimethyl 2-(2,4-dinitrophenyl)propanedioate
• InChIKey: YFDXRBRLHPIEKO-UHFFFAOYSA-N
• INCHI: 1S/C11H10N2O8/c1-20-10(14)9(11(15)21-2)7-4-3-6(12(16)17)5-8(7)13(18)19/h3-5,9H,1-2H3
• Isomeric SMILES: COC(=O)C(C1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)OC
• PubChem CID: 3744583
• Molecular Weight: 298.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 298.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 298.044 Da
• Monoisotopic Mass: 298.044 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 424.000
• 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