2-(2,4-Bis(hydroxy(oxido)amino)phenyl)-2lambda(5)-isoquinoline , CAS No.33107-14-1

CAS: 33107-14-1 Cat. No.: B1034895 Molecular Weight: 296.260

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C=[N+](C=CC2=C1)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 2-(2,4-dinitrophenyl)isoquinolin-2-ium
• InChIKey: VOBRDRJWLHTGSG-UHFFFAOYSA-N
• INCHI: 1S/C15H10N3O4/c19-17(20)13-5-6-14(15(9-13)18(21)22)16-8-7-11-3-1-2-4-12(11)10-16/h1-10H/q+1
• Molecular Weight: 296.260

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Pyridinium derivatives Heteroaromatic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Pyridine - Pyridinium - Benzenoid - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• 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: 296.260 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 296.067 Da
• Monoisotopic Mass: 296.067 Da
• Topological Polar Surface Area: 95.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 1
• Complexity: 433.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1