3-[3-(Dimethylamino)acryloyl]-2H-chromen-2-one - ≥95% , CAS No.371756-61-5

CAS: 371756-61-5 Cat. No.: D1014231 Molecular Weight: 243.26 PubChem CID: 2064139

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)C=CC(=O)C1=CC2=CC=CC=C2OC1=O
• IUPAC Name: 3-[(E)-3-(dimethylamino)prop-2-enoyl]chromen-2-one
• InChIKey: CKYBZVNQBVXTKP-BQYQJAHWSA-N
• INCHI: 1S/C14H13NO3/c1-15(2)8-7-12(16)11-9-10-5-3-4-6-13(10)18-14(11)17/h3-9H,1-2H3/b8-7+
• Isomeric SMILES: CN(C)/C=C/C(=O)C1=CC2=CC=CC=C2OC1=O
• PubChem CID: 2064139
• Molecular Weight: 243.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: 1-benzopyrans Aryl ketones Pyranones and derivatives Benzenoids Vinylogous amides Acryloyl compounds Heteroaromatic compounds Enones Trialkylamines Lactones Oxacyclic compounds Allylamines Enamines Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - 1-benzopyran - Aryl ketone - Pyranone - Pyran - Benzenoid - Acryloyl-group - Enone - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated ketone - Ketone - Lactone - Tertiary amine - Tertiary aliphatic amine - Allylamine - Enamine - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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: 243.260 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 243.09 Da
• Monoisotopic Mass: 243.09 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 409.000
• 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