methyl 4-(1-methyl-1H-pyrrol-2-yl)-2,4-dioxobutanoate - ≥95% , CAS No.881441-91-4

CAS: 881441-91-4 Cat. No.: M1012107 Molecular Weight: 209.200 EC Number: 998-425-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C=CC=C1C(=O)CC(=O)C(=O)OC
• IUPAC Name: methyl 4-(1-methylpyrrol-2-yl)-2,4-dioxobutanoate
• InChIKey: VUQQWMLOBDJKKW-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO4/c1-11-5-3-4-7(11)8(12)6-9(13)10(14)15-2/h3-5H,6H2,1-2H3
• Molecular Weight: 209.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma-keto acids and derivatives
• Alternative Parents: Aryl alkyl ketones Fatty acid esters Beta-diketones N-methylpyrroles Alpha-keto acids and derivatives Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Gamma-keto acid - Aryl ketone - Aryl alkyl ketone - Fatty acid ester - 1,3-diketone - Alpha-keto acid - N-methylpyrrole - Substituted pyrrole - 1,3-dicarbonyl compound - Fatty acyl - Heteroaromatic compound - Methyl ester - Pyrrole - Carboxylic acid ester - Ketone - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
• 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: 209.200 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 209.069 Da
• Monoisotopic Mass: 209.069 Da
• Topological Polar Surface Area: 65.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 287.000
• 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