N-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methylbenzamide , CAS No.477885-64-6

CAS: 477885-64-6 Cat. No.: N945710 Molecular Weight: 289.280

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1C(=O)NC=C2C(=O)OC(OC2=O)(C)C
• IUPAC Name: N-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methylbenzamide
• InChIKey: VWAHHRFMNOZNFD-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO5/c1-9-6-4-5-7-10(9)12(17)16-8-11-13(18)20-15(2,3)21-14(11)19/h4-8H,1-3H3,(H,16,17)
• Molecular Weight: 289.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: o-Toluamides Benzoyl derivatives Ketals Dicarboxylic acids and derivatives 1,3-dioxanes Vinylogous amides Enoate esters Secondary carboxylic acid amides Lactones Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Toluamide - O-toluamide - Benzoyl - Toluene - Ketal - Meta-dioxane - Dicarboxylic acid or derivatives - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid ester - Lactone - Acetal - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 289.280 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 289.095 Da
• Monoisotopic Mass: 289.095 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 472.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1