Diethyl(2,4-dinitrophenyl)malonate , CAS No.4950-04-3

CAS: 4950-04-3 Cat. No.: D1286154 PubChem CID: 240504

Storage

Room temperature

Shipped In

Normal

Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)C(C1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC

IUPAC Name

diethyl 2-(2,4-dinitrophenyl)propanedioate

InChIKey

YSRUGWMANDAALR-UHFFFAOYSA-N

INCHI

1S/C13H14N2O8/c1-3-22-12(16)11(13(17)23-4-2)9-6-5-8(14(18)19)7-10(9)15(20)21/h5-7,11H,3-4H2,1-2H3

SMILES isoméricas

CCOC(=O)C(C1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC

CAS alternativo

4950-04-3

PubChem CID

240504

Número NSC

46724

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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 Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 326.260 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 326.075 Da
• Monoisotopic Mass: 326.075 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 452.000
• 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