4-chloro-N-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzamide , CAS No.477885-69-1

CAS: 477885-69-1 Cat. No.: C947821 Molecular Weight: 309.7 PubChem CID: 1471269

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(OC(=O)C(=CNC(=O)C2=CC=C(C=C2)Cl)C(=O)O1)C
• IUPAC Name: 4-chloro-N-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzamide
• InChIKey: QYATZMIIUGXZIB-UHFFFAOYSA-N
• INCHI: 1S/C14H12ClNO5/c1-14(2)20-12(18)10(13(19)21-14)7-16-11(17)8-3-5-9(15)6-4-8/h3-7H,1-2H3,(H,16,17)
• Isomeric SMILES: CC1(OC(=O)C(=CNC(=O)C2=CC=C(C=C2)Cl)C(=O)O1)C
• PubChem CID: 1471269
• Molecular Weight: 309.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Ketals Chlorobenzenes 1,3-dioxanes Aryl chlorides Dicarboxylic acids and derivatives Vinylogous amides Enoate esters Secondary carboxylic acid amides Lactones Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Ketal - Halobenzene - Chlorobenzene - Meta-dioxane - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Acetal - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the 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: 309.700 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 309.04 Da
• Monoisotopic Mass: 309.04 Da
• Topological Polar Surface Area: 81.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 470.000
• 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