(2E)-N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide , CAS No.109567-63-7

CAS: 109567-63-7 Cat. No.: E1256002 Molecular Weight: 302.72 PubChem CID: 677890

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])C=CC(=O)NC2=CC(=CC=C2)Cl
• IUPAC Name: (E)-N-(3-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
• InChIKey: VVNVULOSTOJUBS-BQYQJAHWSA-N
• INCHI: 1S/C15H11ClN2O3/c16-12-4-2-5-13(10-12)17-15(19)8-7-11-3-1-6-14(9-11)18(20)21/h1-10H,(H,17,19)/b8-7+
• Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C(=O)NC2=CC(=CC=C2)Cl
• PubChem CID: 677890
• Molecular Weight: 302.72

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid amides
• Alternative Parents: Anilides Nitrobenzenes Styrenes N-arylamides Nitroaromatic compounds Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic zwitterions Carbonyl compounds Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid amide - Anilide - Nitrobenzene - Nitroaromatic compound - N-arylamide - Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic zwitterion - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group 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: 302.710 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 302.046 Da
• Monoisotopic Mass: 302.046 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 408.000
• 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