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

CAS: 115955-48-1 Cat. No.: D950465 Molecular Weight: 220.228 PubChem CID: 5375681

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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+
• Isomeric SMILES: CN(C)/C=C/C(=O)C1=CC(=CC=C1)[N+](=O)[O-]
• PubChem CID: 5375681
• Molecular Weight: 220.228

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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