3-[(dimethylamino)methylene]-6-methyl-2H-pyran-2,4(3H)-dione - ≥97% , CAS No.181277-21-4

CAS: 181277-21-4 Cat. No.: D941127 Molecular Weight: 181.19 PubChem CID: 5525210

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)C(=CN(C)C)C(=O)O1
• IUPAC Name: (3Z)-3-(dimethylaminomethylidene)-6-methylpyran-2,4-dione
• InChIKey: CBXJAPKOLAKEEF-ALCCZGGFSA-N
• INCHI: 1S/C9H11NO3/c1-6-4-8(11)7(5-10(2)3)9(12)13-6/h4-5H,1-3H3/b7-5-
• Isomeric SMILES: CC1=CC(=O)/C(=C/N(C)C)/C(=O)O1
• PubChem CID: 5525210
• Molecular Weight: 181.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydropyranones
• Alternative Parents: Vinylogous amides Enol esters Enoate esters Trialkylamines Lactones Cyclic ketones Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Enamines Allylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Dihydropyranone - Enol ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Carboxylic acid ester - Ketone - Lactone - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Amino acid or derivatives - Monocarboxylic acid or derivatives - Allylamine - Enamine - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydropyranones. These are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.
• 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: 181.190 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 181.074 Da
• Monoisotopic Mass: 181.074 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 313.000
• 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