N-(2-hydroxy-1,1-dimethylethyl)-3-(3-nitrophenyl)acrylamide - ≥95% , CAS No.100098-62-2

CAS: 100098-62-2 Cat. No.: N968151 PubChem CID: 938293

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(CO)NC(=O)C=CC1=CC(=CC=C1)[N+](=O)[O-]
• IUPAC Name: (E)-N-(1-hydroxy-2-methylpropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
• InChIKey: KVAFTQANPIPGOD-VOTSOKGWSA-N
• INCHI: 1S/C13H16N2O4/c1-13(2,9-16)14-12(17)7-6-10-4-3-5-11(8-10)15(18)19/h3-8,16H,9H2,1-2H3,(H,14,17)/b7-6+
• Isomeric SMILES: CC(C)(CO)NC(=O)/C=C/C1=CC(=CC=C1)[N+](=O)[O-]
• PubChem CID: 938293

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: Nitrobenzenes Styrenes Nitroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid amide - Nitrobenzene - Nitroaromatic compound - Styrene - Monocyclic benzene moiety - Benzenoid - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Carbonyl group - Organooxygen compound - Organonitrogen compound - Primary alcohol - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Organic oxide - Organic zwitterion - Hydrocarbon derivative - 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: 264.280 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 264.111 Da
• Monoisotopic Mass: 264.111 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 360.000
• 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