2-[2-(piperidin-1-yldiazenyl)phenyl]-1H-quinazolin-4-one 52745-18-3

Details:

Identification and Related Records
【Name】
2-{2-[(E)-piperidin-1-yldiazenyl]phenyl}quinazolin-4(1H)-one
【Iupac name】
2-[2-(piperidin-1-yldiazenyl)phenyl]-1H-quinazolin-4-one
【CAS Registry number】
52745-18-3
【Synonyms】
NSC194264
AC1L8HS0
NSC-194264
2-[2-(piperidin-1-yldiazenyl)phenyl]-1H-quinazolin-4-one
52745-18-3
【Molecular Formula】
C19H19N5O (Products with the same molecular formula)
【Molecular Weight】
333.3871
【Inchi】
InChI=1/C19H19N5O/c25-19-15-9-3-4-10-16(15)20-18(21-19)14-8-2-5-11-17(14)22-23-24-12-6-1-7-13-24/h2-5,8-11H,1,6-7,12-13H2,(H,20,21,25)/b23-22+
【Canonical SMILES】
C1CCN(CC1)N=NC2=CC=CC=C2C3=NC(=O)C4=CC=CC=C4N3
【MOL File】
52745-18-3.mol
Chemical and Physical Properties
【Density】
1.32g/cm3
【Boiling Point】
527.9°C at 760 mmHg
【Refractive Index】
1.698
【Flash Point】
273.1°C
【Computed Properties】
Molecular Weight:333.38706 [g/mol]
Molecular Formula:C19H19N5O
XLogP3-AA:3.9
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:3
Tautomer Count:3
Exact Mass:333.15896
MonoIsotopic Mass:333.15896
Topological Polar Surface Area:69.4
Heavy Atom Count:25
Formal Charge:0
Complexity:540
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:2
Feature 3D Ring Count:4
Effective Rotor Count:4.2
Conformer Sampling RMSD:0.8
CID Conformer Count:12