N-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide - ≥95% , CAS No.790271-02-2

CAS: 790271-02-2 Cat. No.: N947833 Molecular Weight: 358.800

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(N1NC(=O)C2=NNC(=O)C3=CC=CC=C32)C)C(=O)CCl
• IUPAC Name: N-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-4-oxo-3H-phthalazine-1-carboxamide
• InChIKey: YIHQTDMLDQZILW-UHFFFAOYSA-N
• INCHI: 1S/C17H15ClN4O3/c1-9-7-13(14(23)8-18)10(2)22(9)21-17(25)15-11-5-3-4-6-12(11)16(24)20-19-15/h3-7H,8H2,1-2H3,(H,20,24)(H,21,25)
• Molecular Weight: 358.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: Aryl alkyl ketones Pyridazinones Substituted pyrroles Benzenoids Vinylogous amides Alpha-chloroketones Heteroaromatic compounds Lactams Carboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - Aryl alkyl ketone - Aryl ketone - Pyridazinone - Pyridazine - Benzenoid - Substituted pyrrole - Alpha-haloketone - Alpha-chloroketone - Heteroaromatic compound - Vinylogous amide - Pyrrole - Ketone - Lactam - Carboxylic acid derivative - Azacycle - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone group.
• 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: 358.800 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 358.083 Da
• Monoisotopic Mass: 358.083 Da
• Topological Polar Surface Area: 92.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 609.000
• 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