3-(1,3-Dioxan-2-YL)-3'-nitropropiophenone , CAS No.898786-21-5

CAS: 898786-21-5 Cat. No.: D975085 분자식: C₁₃H₁₅NO₅ 분자량: 265.265 PubChem CID: 24727835

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

정식 스마일

C1COC(OC1)CCC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

IUPAC Name

3-(1,3-dioxan-2-yl)-1-(3-nitrophenyl)propan-1-one

InChIKey

DADILSHUVAVFTC-UHFFFAOYSA-N

INCHI

1S/C13H15NO5/c15-12(5-6-13-18-7-2-8-19-13)10-3-1-4-11(9-10)14(16)17/h1,3-4,9,13H,2,5-8H2

이성체 SMILES

C1COC(OC1)CCC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

PubChem CID

24727835

분자량

265.265

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Nitrobenzenes Aryl alkyl ketones Benzoyl derivatives Nitroaromatic compounds 1,3-dioxanes Organic oxoazanium compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Acetals Organic salts Organic oxides Aldehydes Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Meta-dioxane - Monocyclic benzene moiety - Benzenoid - 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 - Acetal - Organic oxoazanium - Oxacycle - Organoheterocyclic compound - Organic zwitterion - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aldehyde - Organic salt - Aromatic heteromonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 분자량: 265.260 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 265.095 Da
• Monoisotopic Mass: 265.095 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 321.000
• 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