2-Chloro-3-(propan-2-ylamino)naphthalene-1,4-dione , CAS No.15455-20-6

CAS: 15455-20-6 Cat. No.: C1049932 Molecular Weight: 249.7 PubChem CID: 260182

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)NC1=C(C(=O)C2=CC=CC=C2C1=O)Cl
• IUPAC Name: 2-chloro-3-(propan-2-ylamino)naphthalene-1,4-dione
• InChIKey: ZOFLWMCFCUMANX-UHFFFAOYSA-N
• INCHI: 1S/C13H12ClNO2/c1-7(2)15-11-10(14)12(16)8-5-3-4-6-9(8)13(11)17/h3-7,15H,1-2H3
• Isomeric SMILES: CC(C)NC1=C(C(=O)C2=CC=CC=C2C1=O)Cl
• PubChem CID: 260182
• Molecular Weight: 249.7

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 Vinylogous halides Vinylogous amides Alpha-chloroketones Vinyl chlorides Enamines Dialkylamines Chloroalkenes Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthoquinone - Quinone - Aryl ketone - Alpha-haloketone - Alpha-chloroketone - Vinylogous amide - Vinylogous halide - Ketone - Secondary aliphatic amine - Enamine - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Secondary amine - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic 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: 249.690 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 249.056 Da
• Monoisotopic Mass: 249.056 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 387.000
• 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