ethyl 4-(anilinomethylene)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate , CAS No.338762-02-0

CAS: 338762-02-0 Cat. No.: E965439 Molecular Weight: 272.3 PubChem CID: 1478898

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(NC(=C1C=NC2=CC=CC=C2)O)C
• IUPAC Name: ethyl 5-hydroxy-2-methyl-4-(phenyliminomethyl)-1H-pyrrole-3-carboxylate
• InChIKey: PSLCBQSLEJSYKE-UHFFFAOYSA-N
• INCHI: 1S/C15H16N2O3/c1-3-20-15(19)13-10(2)17-14(18)12(13)9-16-11-7-5-4-6-8-11/h4-9,17-18H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(NC(=C1C=NC2=CC=CC=C2)O)C
• PubChem CID: 1478898
• Molecular Weight: 272.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Pyrrole carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrole carboxylic acids and derivatives
• Alternative Parents: Fatty acid esters Substituted pyrroles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Enoate esters Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Aldimines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-3-carboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof).
• 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: 272.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 272.116 Da
• Monoisotopic Mass: 272.116 Da
• Topological Polar Surface Area: 74.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 353.000
• 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