(E)-N,N-dimethyl-2-(1-nitronaphthalen-2-yl)ethenamine - ≥97% , CAS No.176853-40-0

CAS: 176853-40-0 Cat. No.: E1286717 Molecular Weight: 242.27 EC Number: 621-149-3

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN(C)/C=C/C1=C(C2=CC=CC=C2C=C1)[N+](=O)[O-]
• IUPAC Name: (E)-N,N-dimethyl-2-(1-nitronaphthalen-2-yl)ethenamine
• InChIKey: ADLFDROCPXPTRU-MDZDMXLPSA-N
• INCHI: 1S/C14H14N2O2/c1-15(2)10-9-12-8-7-11-5-3-4-6-13(11)14(12)16(17)18/h3-10H,1-2H3/b10-9+
• Molecular Weight: 242.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Nitronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Nitronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitronaphthalenes
• Alternative Parents: Styrenes Nitroaromatic compounds Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Enamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-nitronaphthalene - Nitroaromatic compound - Styrene - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Enamine - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organopnictogen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.
• 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: 242.270 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 242.106 Da
• Monoisotopic Mass: 242.106 Da
• Topological Polar Surface Area: 49.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 322.000
• 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