6-chloro-2-(6-methyl-2-pyridinyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione , CAS No.328016-19-9

CAS: 328016-19-9 Cat. No.: C1244592 Molecular Weight: 322.7

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=NC(=CC=C1)N2C(=O)C3=C4C(=C(C=C3)Cl)C=CC=C4C2=O
• IUPAC Name: 6-chloro-2-(6-methylpyridin-2-yl)benzo[de]isoquinoline-1,3-dione
• InChIKey: SQQCKAVREOAESF-UHFFFAOYSA-N
• INCHI: 1S/C18H11ClN2O2/c1-10-4-2-7-15(20-10)21-17(22)12-6-3-5-11-14(19)9-8-13(16(11)12)18(21)23/h2-9H,1H3
• Molecular Weight: 322.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Chloronaphthalenes Methylpyridines N-substituted carboxylic acid imides Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloronaphthalene - Isoquinolone - Naphthalene - Methylpyridine - Aryl chloride - Aryl halide - Carboxylic acid imide, n-substituted - Pyridine - Benzenoid - Imidolactam - Carboxylic acid imide - Heteroaromatic compound - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety.
• 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: 322.700 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 322.051 Da
• Monoisotopic Mass: 322.051 Da
• Topological Polar Surface Area: 50.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 511.000
• 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