methyl 5-acetyl-4-iodo-1H-pyrrole-2-carboxylate , CAS No.1407516-41-9

CAS: 1407516-41-9 Cat. No.: M994731 Molecular Weight: 293.06 PubChem CID: 71300218

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C1=C(C=C(N1)C(=O)OC)I
• IUPAC Name: methyl 5-acetyl-4-iodo-1H-pyrrole-2-carboxylate
• InChIKey: DFWLJCUANGFMJH-UHFFFAOYSA-N
• INCHI: 1S/C8H8INO3/c1-4(11)7-5(9)3-6(10-7)8(12)13-2/h3,10H,1-2H3
• Isomeric SMILES: CC(=O)C1=C(C=C(N1)C(=O)OC)I
• PubChem CID: 71300218
• Molecular Weight: 293.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Pyrrole carboxylic acids and derivatives Substituted pyrroles Aryl iodides Vinylogous halides Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Pyrrole-2-carboxylic acid or derivatives - Substituted pyrrole - Aryl iodide - Aryl halide - Heteroaromatic compound - Vinylogous halide - Methyl ester - Pyrrole - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organoiodide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl 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

• Melt Point(°C): 121-122
• Molecular Weight: 293.060 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 292.955 Da
• Monoisotopic Mass: 292.955 Da
• Topological Polar Surface Area: 59.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 231.000
• 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