(3-acetyl-2-methyl-5-phenyl-1H-pyrrol-1-yl)acetic acid , CAS No.396123-23-2

CAS: 396123-23-2 Cat. No.: A1050729 Peso molecular: 257.29 PubChem CID: 15877240

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(N1CC(=O)O)C2=CC=CC=C2)C(=O)C
• IUPAC Name: 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)acetic acid
• InChIKey: PVLWJYNJIAWGLX-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO3/c1-10-13(11(2)17)8-14(16(10)9-15(18)19)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,18,19)
• Isómeros SMILES: CC1=C(C=C(N1CC(=O)O)C2=CC=CC=C2)C(=O)C
• PubChem CID: 15877240
• Peso molecular: 257.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Alpha amino acids and derivatives Aryl alkyl ketones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrrole - Alpha-amino acid or derivatives - Aryl alkyl ketone - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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

Propiedades químicas y físicas

• Peso molecular: 257.279 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 257.105 Da
• Monoisotopic Mass: 257.105 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 349.000
• 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