(E)-3-(1,3-benzodioxol-5-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one , CAS No.911052-96-5

CAS: 911052-96-5 Cat. No.: E956704 Molecular Weight: 241.240

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)/C=C/C(=O)C3=CC=CN3
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
• InChIKey: OTVNXYQKOLOLGW-HWKANZROSA-N
• INCHI: 1S/C14H11NO3/c16-12(11-2-1-7-15-11)5-3-10-4-6-13-14(8-10)18-9-17-13/h1-8,15H,9H2/b5-3+
• Molecular Weight: 241.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids and derivatives
• Alternative Parents: Benzodioxoles Styrenes Aryl ketones Substituted pyrroles Heteroaromatic compounds Enones Acryloyl compounds Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnamic acid or derivatives - Benzodioxole - Styrene - Aryl ketone - Substituted pyrrole - Benzenoid - Acryloyl-group - Enone - Pyrrole - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Ketone - Acetal - Organoheterocyclic compound - Azacycle - Oxacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aldehyde - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.
• 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: 241.240 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 241.074 Da
• Monoisotopic Mass: 241.074 Da
• Topological Polar Surface Area: 51.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 342.000
• 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