Diethyl 2-[(4-chloro-2-methylanilino)methylene]malonate , CAS No.103976-13-2

CAS: 103976-13-2 Cat. No.: D1307487 Molecular Weight: 311.76 PubChem CID: 2797067

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(=CNC1=C(C=C(C=C1)Cl)C)C(=O)OCC
• IUPAC Name: diethyl 2-[(4-chloro-2-methylanilino)methylidene]propanedioate
• InChIKey: VNODRIGBGZMZJD-UHFFFAOYSA-N
• INCHI: 1S/C15H18ClNO4/c1-4-20-14(18)12(15(19)21-5-2)9-17-13-7-6-11(16)8-10(13)3/h6-9,17H,4-5H2,1-3H3
• Isomeric SMILES: CCOC(=O)C(=CNC1=C(C=C(C=C1)Cl)C)C(=O)OCC
• PubChem CID: 2797067
• Molecular Weight: 311.76

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides Vinylogous amides Enoate esters Amino acids and derivatives Enamines Allylamines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminotoluene - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Amino acid or derivatives - Carboxylic acid ester - Allylamine - Enamine - Carboxylic acid derivative - Secondary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Amine - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino 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: 311.760 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 311.092 Da
• Monoisotopic Mass: 311.092 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 377.000
• 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