N-(4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)phenyl)acetamide , CAS No.42341-00-4

CAS: 42341-00-4 Cat. No.: N957873 Peso molecular: 330.300

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NC1=CC=C(C=C1)N2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O
• IUPAC Name: N-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]acetamide
• InChIKey: BRCGLYYNGKTZFC-UHFFFAOYSA-N
• INCHI: 1S/C20H14N2O3/c1-12(23)21-14-8-10-15(11-9-14)22-19(24)16-6-2-4-13-5-3-7-17(18(13)16)20(22)25/h2-11H,1H3,(H,21,23)
• Peso molecular: 330.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoquinolines and derivatives
• Subclass: Isoquinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolones and derivatives
• Alternative Parents: Naphthalenes Acetanilides N-acetylarylamines N-substituted carboxylic acid imides Acetamides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinolone - Acetanilide - Naphthalene - N-acetylarylamine - Anilide - N-arylamide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 330.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 330.1 Da
• Monoisotopic Mass: 330.1 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 537.000
• 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