2-[(E)-2-(2-nitrophenyl)vinyl]quinoline - ≥97% , CAS No.64131-74-4

CAS: 64131-74-4 Cat. No.: E1032078 PubChem CID: 5726651

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC(=N2)C=CC3=CC=CC=C3[N+](=O)[O-]
• IUPAC Name: 2-[(E)-2-(2-nitrophenyl)ethenyl]quinoline
• InChIKey: YHBUYTZJYLCAFX-ZRDIBKRKSA-N
• INCHI: 1S/C17H12N2O2/c20-19(21)17-8-4-2-6-14(17)10-12-15-11-9-13-5-1-3-7-16(13)18-15/h1-12H/b12-10+
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC(=N2)/C=C/C3=CC=CC=C3[N+](=O)[O-]
• PubChem CID: 5726651

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Nitrobenzenes Styrenes Nitroaromatic compounds Pyridines and derivatives Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Nitrobenzene - Nitroaromatic compound - Styrene - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 276.290 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 276.09 Da
• Monoisotopic Mass: 276.09 Da
• Topological Polar Surface Area: 58.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 391.000
• 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