Diethyl 2-(2-nitro-1-phenylethyl)malonate - ≥90% , CAS No.22975-21-9

CAS: 22975-21-9 Cat. No.: D1352622 Formula: C₁₅H₁₉NO₆ Peso molecolare: 309.32 Numero EC: 116-034-5 PubChem CID: 313659

GRADE & PURITY ≥90%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥90%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥90%

Nomi e identificatori

Sorrisi canonici

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

IUPAC Name

diethyl 2-(2-nitro-1-phenylethyl)propanedioate

InChIKey

VQKSJEVJSPWVIE-UHFFFAOYSA-N

INCHI

1S/C15H19NO6/c1-3-21-14(17)13(15(18)22-4-2)12(10-16(19)20)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3

Isomeri SMILES

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

PubChem CID

313659

Peso molecolare

309.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives Benzene and substituted derivatives 1,3-dicarbonyl compounds Carboxylic acid esters C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - 1,3-dicarbonyl compound - Benzenoid - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty 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

Proprietà chimiche e fisiche

• Peso molecolare: 309.310 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 309.121 Da
• Monoisotopic Mass: 309.121 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 368.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1