1-(5-(4-Morpholinyl)-2-nitrophenyl)ethanone , CAS No.98440-51-8

CAS: 98440-51-8 Cat. No.: M1007284 Molecular Weight: 250.25 PubChem CID: 3481687

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C1=C(C=CC(=C1)N2CCOCC2)[N+](=O)[O-]
• IUPAC Name: 1-(5-morpholin-4-yl-2-nitrophenyl)ethanone
• InChIKey: QDBHDRNQTORPRV-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O4/c1-9(15)11-8-10(2-3-12(11)14(16)17)13-4-6-18-7-5-13/h2-3,8H,4-7H2,1H3
• Isomeric SMILES: CC(=O)C1=C(C=CC(=C1)N2CCOCC2)[N+](=O)[O-]
• PubChem CID: 3481687
• Molecular Weight: 250.25

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: Phenylmorpholines Acetophenones Nitrobenzenes Aniline and substituted anilines Aryl alkyl ketones Benzoyl derivatives Dialkylarylamines Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Dialkyl ethers Oxacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenylmorpholine - Acetophenone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Tertiary aliphatic/aromatic amine - Aryl alkyl ketone - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Organic nitro compound - C-nitro compound - Tertiary amine - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Dialkyl ether - Ether - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Amine - Organic salt - Organic nitrogen compound - Organic zwitterion - Aromatic heteromonocyclic 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: 250.250 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 250.095 Da
• Monoisotopic Mass: 250.095 Da
• Topological Polar Surface Area: 75.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 323.000
• 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