(E)-2-(4-chloro-2-nitrophenyl)-N,N-dimethylethenamine , CAS No.32989-56-3

CAS: 32989-56-3 Cat. No.: E951813 Molecular Weight: 226.66 PubChem CID: 6138329

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)C=CC1=C(C=C(C=C1)Cl)[N+](=O)[O-]
• IUPAC Name: (E)-2-(4-chloro-2-nitrophenyl)-N,N-dimethylethenamine
• InChIKey: LCZWNRSELOSSFW-AATRIKPKSA-N
• INCHI: 1S/C10H11ClN2O2/c1-12(2)6-5-8-3-4-9(11)7-10(8)13(14)15/h3-7H,1-2H3/b6-5+
• Isomeric SMILES: CN(C)/C=C/C1=C(C=C(C=C1)Cl)[N+](=O)[O-]
• PubChem CID: 6138329
• Molecular Weight: 226.66

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: Styrenes Nitroaromatic compounds Chlorobenzenes Aryl chlorides Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Enamines Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Styrene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic nitro compound - Tertiary aliphatic amine - Tertiary amine - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Enamine - Organic oxoazanium - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organic nitrogen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic salt - Organic cation - 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: 226.660 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 226.051 Da
• Monoisotopic Mass: 226.051 Da
• Topological Polar Surface Area: 49.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1