1-(3,4-Dimethoxyphenyl)-4-methyl-4-nitropentan-1-one , CAS No.400085-22-5

CAS: 400085-22-5 Cat. No.: D974171 Molecular Weight: 281.31 PubChem CID: 3780868

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(CCC(=O)C1=CC(=C(C=C1)OC)OC)[N+](=O)[O-]
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-4-methyl-4-nitropentan-1-one
• InChIKey: XJIMWGNJYUVAKD-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO5/c1-14(2,15(17)18)8-7-11(16)10-5-6-12(19-3)13(9-10)20-4/h5-6,9H,7-8H2,1-4H3
• Isomeric SMILES: CC(C)(CCC(=O)C1=CC(=C(C=C1)OC)OC)[N+](=O)[O-]
• PubChem CID: 3780868
• Molecular Weight: 281.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylbutylamines Butyrophenones Dimethoxybenzenes Phenoxy compounds Anisoles Aryl alkyl ketones Benzoyl derivatives Alkyl aryl ethers C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Phenylbutylamine - O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Aryl alkyl ketone - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Ether - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxide - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl 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

Chemical and Physical Properties

• Molecular Weight: 281.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 281.126 Da
• Monoisotopic Mass: 281.126 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 350.000
• 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