2-Methylisoquinoline-1，3(2H，4H)-dione - ≥95% , CAS No.4494-53-5

CAS: 4494-53-5 Cat. No.: M697511 Molecular Weight: 175.19 EC Number: 992-477-5 PubChem CID: 349436

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C(=O)CC2=CC=CC=C2C1=O
• IUPAC Name: 2-methyl-4H-isoquinoline-1,3-dione
• InChIKey: JNMUQWIITYQZSA-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO2/c1-11-9(12)6-7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3
• Isomeric SMILES: CN1C(=O)CC2=CC=CC=C2C1=O
• PubChem CID: 349436
• Molecular Weight: 175.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives
      • Subclass 1,3-isoquinolinediones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: 1,3-isoquinolinediones
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-isoquinolinediones
• Alternative Parents: Isoquinolones and derivatives Tetrahydroisoquinolines N-substituted carboxylic acid imides Benzenoids Dicarboximides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-isoquinolinedione - Isoquinolone - Tetrahydroisoquinoline - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Dicarboximide - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-isoquinolinediones. These are isoquinoline derivatives carrying one C=O group at positions 1, and 3 respectively.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 175.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 175.063 Da
• Monoisotopic Mass: 175.063 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 249.000
• 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