4-((4-Nitroanilino)methyl)-1(2H)-phthalazinone - ≥90% , CAS No.305368-07-4

CAS: 305368-07-4 Cat. No.: N928998 Molecular Weight: 296.280

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=NNC2=O)CNC3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 4-[(4-nitroanilino)methyl]-2H-phthalazin-1-one
• InChIKey: LNMGMZDMSIWUJT-UHFFFAOYSA-N
• INCHI: 1S/C15H12N4O3/c20-15-13-4-2-1-3-12(13)14(17-18-15)9-16-10-5-7-11(8-6-10)19(21)22/h1-8,16H,9H2,(H,18,20)
• Molecular Weight: 296.280

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: Nitrobenzenes Aniline and substituted anilines Phenylalkylamines Nitroaromatic compounds Secondary alkylarylamines Pyridazinones Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organic salts Organic zwitterions Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Phenylalkylamine - Pyridazinone - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Organic nitro compound - Lactam - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Secondary amine - Organic oxoazanium - Organic salt - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Amine - 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: 296.280 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 296.091 Da
• Monoisotopic Mass: 296.091 Da
• Topological Polar Surface Area: 99.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 466.000
• 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