(2E)-3-(3-nitrophenyl)-1-(thiophen-2-yl)prop-2-en-1-one , CAS No.135950-58-2

CAS: 135950-58-2 Cat. No.: E951800 Peso molecular: 259.279

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C(=O)C2=CC=CS2
• IUPAC Name: (E)-3-(3-nitrophenyl)-1-thiophen-2-ylprop-2-en-1-one
• InChIKey: YNTQJIBSFGNMIH-VOTSOKGWSA-N
• INCHI: 1S/C13H9NO3S/c15-12(13-5-2-8-18-13)7-6-10-3-1-4-11(9-10)14(16)17/h1-9H/b7-6+
• Peso molecular: 259.279

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids and derivatives
• Alternative Parents: Nitrobenzenes Styrenes Nitroaromatic compounds Aryl ketones Thiophenes Heteroaromatic compounds Enones Acryloyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Styrene - Aryl ketone - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Acryloyl-group - Enone - Thiophene - Organic nitro compound - Ketone - C-nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic salt - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 259.279 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 259.03 Da
• Monoisotopic Mass: 259.03 Da
• Topological Polar Surface Area: 91.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 351.000
• 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