3-Dimethylamino-3'-nitroacrylophenone , CAS No.115955-48-1

CAS: 115955-48-1 Cat. No.: D950465 Fórmula: C₁₁H₁₂N₂O₃ Peso molecular: 220.228 PubChem CID: 5375681

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

Sonrisas canónicas

CN(C)C=CC(=O)C1=CC(=CC=C1)[N+](=O)[O-]

IUPAC Name

(E)-3-(dimethylamino)-1-(3-nitrophenyl)prop-2-en-1-one

InChIKey

CNGBILRLACOBKO-VOTSOKGWSA-N

INCHI

1S/C11H12N2O3/c1-12(2)7-6-11(14)9-4-3-5-10(8-9)13(15)16/h3-8H,1-2H3/b7-6+

Isómeros SMILES

CN(C)/C=C/C(=O)C1=CC(=CC=C1)[N+](=O)[O-]

PubChem CID

5375681

Peso molecular

220.228

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 Benzoyl derivatives Aryl ketones Vinylogous amides Enones Acryloyl compounds Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Enamines Allylamines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl ketone - Acryloyl-group - Enone - Alpha,beta-unsaturated ketone - Vinylogous amide - Ketone - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allylamine - Enamine - Organic zwitterion - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic 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: 220.220 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 220.085 Da
• Monoisotopic Mass: 220.085 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 294.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 115955-48-1, the molecular formula is C11H12N2O3, and the molecular weight is 220.228 g/mol. InChIKey CNGBILRLACOBKO-VOTSOKGWSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.