2-[3-(4-Fluorobenzyl)-4-oxo-3,4-dihydro-1-phthalazinyl]acetonitrile , CAS No.478041-35-9

CAS: 478041-35-9 Cat. No.: F1310011 Molecular Weight: 293.3 PubChem CID: 3330376

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=NN(C2=O)CC3=CC=C(C=C3)F)CC#N
• IUPAC Name: 2-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetonitrile
• InChIKey: QNECWPVSGTZAHT-UHFFFAOYSA-N
• INCHI: 1S/C17H12FN3O/c18-13-7-5-12(6-8-13)11-21-17(22)15-4-2-1-3-14(15)16(20-21)9-10-19/h1-8H,9,11H2
• Isomeric SMILES: C1=CC=C2C(=C1)C(=NN(C2=O)CC3=CC=C(C=C3)F)CC#N
• PubChem CID: 3330376
• Molecular Weight: 293.3

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: Pyridazinones Fluorobenzenes Aryl fluorides Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - Fluorobenzene - Halobenzene - Pyridazinone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridazine - Heteroaromatic compound - Lactam - Nitrile - Carbonitrile - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - 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: 293.290 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 293.096 Da
• Monoisotopic Mass: 293.096 Da
• Topological Polar Surface Area: 56.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 501.000
• 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