5-(1,3-Dioxolan-2-YL)-2-(3-nitrobenzoyl)thiophene , CAS No.898778-31-9

CAS: 898778-31-9 Cat. No.: D1278088 Peso molecular: 305.3 PubChem CID: 24723504

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1COC(O1)C2=CC=C(S2)C(=O)C3=CC(=CC=C3)[N+](=O)[O-]
• IUPAC Name: [5-(1,3-dioxolan-2-yl)thiophen-2-yl]-(3-nitrophenyl)methanone
• InChIKey: WLXAGRDLMUQXMH-UHFFFAOYSA-N
• INCHI: 1S/C14H11NO5S/c16-13(9-2-1-3-10(8-9)15(17)18)11-4-5-12(21-11)14-19-6-7-20-14/h1-5,8,14H,6-7H2
• Isómeros SMILES: C1COC(O1)C2=CC=C(S2)C(=O)C3=CC(=CC=C3)[N+](=O)[O-]
• PubChem CID: 24723504
• Peso molecular: 305.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Nitrobenzenes Thiophene carboxylic acids and derivatives Benzoyl derivatives Nitroaromatic compounds 2,5-disubstituted thiophenes 1,3-dioxolanes Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Acetals Organic oxoazanium compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Aldehydes Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Nitrobenzene - Benzoyl - Nitroaromatic compound - Thiophene carboxylic acid or derivatives - 2,5-disubstituted thiophene - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Meta-dioxolane - Thiophene - Organic nitro compound - C-nitro compound - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Acetal - Oxacycle - Organic oxoazanium - Organic salt - Aldehyde - Organonitrogen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl 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: 305.310 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 305.036 Da
• Monoisotopic Mass: 305.036 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 407.000
• 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