2,2-Dimethyl-5-((2-nitrophenyl)methylene)-1,3-dioxane-4,6-dione , CAS No.15887-39-5

CAS: 15887-39-5 Cat. No.: D946441 Peso molecular: 277.24 PubChem CID: 4383490

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1(OC(=O)C(=CC2=CC=CC=C2[N+](=O)[O-])C(=O)O1)C
• IUPAC Name: 2,2-dimethyl-5-[(2-nitrophenyl)methylidene]-1,3-dioxane-4,6-dione
• InChIKey: GQOZFMSUNUOFQB-UHFFFAOYSA-N
• INCHI: 1S/C13H11NO6/c1-13(2)19-11(15)9(12(16)20-13)7-8-5-3-4-6-10(8)14(17)18/h3-7H,1-2H3
• Isómeros SMILES: CC1(OC(=O)C(=CC2=CC=CC=C2[N+](=O)[O-])C(=O)O1)C
• PubChem CID: 4383490
• Peso molecular: 277.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Ketals 1,3-dioxanes Dicarboxylic acids and derivatives Enoate esters Lactones Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organic salts Organonitrogen compounds Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Ketal - Meta-dioxane - Dicarboxylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Lactone - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Acetal - Organic oxoazanium - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

Propiedades químicas y físicas

• Peso molecular: 277.230 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 277.059 Da
• Monoisotopic Mass: 277.059 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 454.000
• 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