3-(2-fluorobenzyl)-7-nitroquinazolin-4(3H)-one , CAS No.728886-80-4

CAS: 728886-80-4 Cat. No.: F1296569 PubChem CID: 5299589

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)CN2C=NC3=C(C2=O)C=CC(=C3)[N+](=O)[O-])F
• IUPAC Name: 3-[(2-fluorophenyl)methyl]-7-nitroquinazolin-4-one
• InChIKey: VJPAZQLFAQTAEC-UHFFFAOYSA-N
• INCHI: 1S/C15H10FN3O3/c16-13-4-2-1-3-10(13)8-18-9-17-14-7-11(19(21)22)5-6-12(14)15(18)20/h1-7,9H,8H2
• Isomeric SMILES: C1=CC=C(C(=C1)CN2C=NC3=C(C2=O)C=CC(=C3)[N+](=O)[O-])F
• PubChem CID: 5299589

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Nitroaromatic compounds Pyrimidones Fluorobenzenes Aryl fluorides Heteroaromatic compounds Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organic salts Organofluorides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Nitroaromatic compound - Fluorobenzene - Halobenzene - Pyrimidone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Lactam - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Azacycle - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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: 299.260 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 299.071 Da
• Monoisotopic Mass: 299.071 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 479.000
• 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