Bas 00634883 , CAS No.21758-86-1

CAS: 21758-86-1 Cat. No.: B1014297 Formula: C₁₅H₉NO₃ Molecular Weight: 251.240

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles

C1=CC=[N+](C=C1)C2=C(C3=CC=CC=C3C(=O)C2=O)[O-]

IUPAC Name

3,4-dioxo-2-pyridin-1-ium-1-ylnaphthalen-1-olate

InChIKey

GVGUDCCBZUEPTO-UHFFFAOYSA-N

INCHI

1S/C15H9NO3/c17-13-10-6-2-3-7-11(10)14(18)15(19)12(13)16-8-4-1-5-9-16/h1-9H

Molecular Weight

251.240

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Quinones Aryl ketones Pyridinium derivatives Vinylogous acids Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthoquinone - Quinone - Aryl ketone - Pyridine - Pyridinium - Heteroaromatic compound - Vinylogous acid - Ketone - Cyclic ketone - Azacycle - Organoheterocyclic compound - Carbonyl group - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
• 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: 251.240 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 251.058 Da
• Monoisotopic Mass: 251.058 Da
• Topological Polar Surface Area: 61.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 435.000
• 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