methyl 4-[(dimethylamino)methylene]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate , CAS No.477865-31-9

CAS: 477865-31-9 Cat. No.: M946514 Molecular Weight: 210.23 PubChem CID: 5525182

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CN(C)C)C(=O)N1)C(=O)OC
• IUPAC Name: methyl (4Z)-4-(dimethylaminomethylidene)-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
• InChIKey: KICJMJFFJNGVOV-ALCCZGGFSA-N
• INCHI: 1S/C10H14N2O3/c1-6-8(10(14)15-4)7(5-12(2)3)9(13)11-6/h5H,1-4H3,(H,11,13)/b7-5-
• Isomeric SMILES: CC1=C(/C(=C/N(C)C)/C(=O)N1)C(=O)OC
• PubChem CID: 5525182
• Molecular Weight: 210.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolines
• Alternative Parents: Vinylogous amides Methyl esters Enoate esters Trialkylamines Secondary carboxylic acid amides Lactams Amino acids and derivatives Monocarboxylic acids and derivatives Enamines Azacyclic compounds Allylamines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrroline - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Lactam - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Enamine - Carboxylic acid derivative - Allylamine - Azacycle - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolines. These are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
• 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: 210.230 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 210.1 Da
• Monoisotopic Mass: 210.1 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 367.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1