Alpha-cyano-4,5-dimethoxy-2-nitrocinnamamide - ≥95% , CAS No.55801-65-5

CAS: 55801-65-5 Cat. No.: A1270022 Molecular Weight: 277.23 EC Number: 661-403-0

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C(=C1)/C=C(\C#N)/C(=O)N)[N+](=O)[O-])OC
• IUPAC Name: (E)-2-cyano-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enamide
• InChIKey: QXQNQUBSIXWOQB-FPYGCLRLSA-N
• INCHI: 1S/C12H11N3O5/c1-19-10-4-7(3-8(6-13)12(14)16)9(15(17)18)5-11(10)20-2/h3-5H,1-2H3,(H2,14,16)/b8-3+
• Molecular Weight: 277.23

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: Nitrophenyl ethers Dimethoxybenzenes Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds Alkyl aryl ethers Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic salts Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid amide - Nitrophenyl ether - O-dimethoxybenzene - Dimethoxybenzene - Methoxyaniline - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Carbonitrile - Nitrile - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Cyanide - Organic oxygen compound - Organic salt - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic zwitterion - 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: 277.230 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 277.07 Da
• Monoisotopic Mass: 277.07 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 461.000
• 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