Nsc4810 , CAS No.2058-71-1

CAS: 2058-71-1 Cat. No.: N984943 Molecular Weight: 327.250 EC Number: 651-671-7

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=C(N2)O)N=NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 3-[(2,4-dinitrophenyl)diazenyl]-1H-indol-2-ol
• InChIKey: PLKSEHVSFQIVNZ-UHFFFAOYSA-N
• INCHI: 1S/C14H9N5O5/c20-14-13(9-3-1-2-4-10(9)15-14)17-16-11-6-5-8(18(21)22)7-12(11)19(23)24/h1-7,15,20H
• Molecular Weight: 327.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Hydroxyindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Hydroxyindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyindoles
• Alternative Parents: Nitrobenzenes Indoles Nitroaromatic compounds Substituted pyrroles Heteroaromatic compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyindole - Nitrobenzene - Indole - Nitroaromatic compound - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Organic nitro compound - C-nitro compound - Azo compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl 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: 327.250 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 327.06 Da
• Monoisotopic Mass: 327.06 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 519.000
• 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