2-benzyl-6-hydroxy-1H-benzo[de]isoquinoline-1,3(2H)-dione , CAS No.6103405

CAS: 6103405 Cat. No.: B1230957 Molecular Weight: 303.3

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN2C(=O)C3=C4C(=C(C=C3)O)C=CC=C4C2=O
• IUPAC Name: 2-benzyl-6-hydroxybenzo[de]isoquinoline-1,3-dione
• InChIKey: WJOXYTHYWUBLQU-UHFFFAOYSA-N
• INCHI: 1S/C19H13NO3/c21-16-10-9-15-17-13(16)7-4-8-14(17)18(22)20(19(15)23)11-12-5-2-1-3-6-12/h1-10,21H,11H2
• Molecular Weight: 303.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Benzylisoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylisoquinolines
• Alternative Parents: Naphthols and derivatives Isoquinolones and derivatives 1-hydroxy-2-unsubstituted benzenoids N-substituted carboxylic acid imides Benzene and substituted derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzylisoquinoline - Isoquinolone - 1-naphthol - Naphthalene - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.
• 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: 303.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 303.09 Da
• Monoisotopic Mass: 303.09 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 485.000
• 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