Diethyl 2-[(2,5-dimethylanilino)methylene]malonate , CAS No.103976-09-6

CAS: 103976-09-6 Cat. No.: D996830 Molecular Weight: 291.35 PubChem CID: 2728229

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=CNC1=C(C=CC(=C1)C)C)C(=O)OCC
• IUPAC Name: diethyl 2-[(2,5-dimethylanilino)methylidene]propanedioate
• InChIKey: SAXNLAREMLRWHN-UHFFFAOYSA-N
• INCHI: 1S/C16H21NO4/c1-5-20-15(18)13(16(19)21-6-2)10-17-14-9-11(3)7-8-12(14)4/h7-10,17H,5-6H2,1-4H3
• Isomeric SMILES: CCOC(=O)C(=CNC1=C(C=CC(=C1)C)C)C(=O)OCC
• PubChem CID: 2728229
• Molecular Weight: 291.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: p-Xylenes
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Amino acids and derivatives Enamines Allylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-xylene - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Dicarboxylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Enamine - Secondary amine - Allylamine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions.
• 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: 291.340 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 291.147 Da
• Monoisotopic Mass: 291.147 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 372.000
• 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