2(1H)-Quinoxalinone,3-(dihydro-2-oxo-3(2H)-furanylidene)-3,4-dihydro- 53959-45-8

Details:

Identification and Related Records
【Name】
2(1H)-Quinoxalinone,3-(dihydro-2-oxo-3(2H)-furanylidene)-3,4-dihydro-
【Iupac name】
(3Z)-3-(2-oxooxolan-3-ylidene)-1,4-dihydroquinoxalin-2-one
【CAS Registry number】
53959-45-8
【Synonyms】
1,2,3,4-Tetrahydro-3-(tetrahydro-2-oxo-3-furanylidene)-2-quinoxalinone
NSC 297117
【Molecular Formula】
C12H10 N2 O3 (Products with the same molecular formula)
【Molecular Weight】
230.2194
【Inchi】
InChI=1/C12H10N2O3/c15-11-10(7-5-6-17-12(7)16)13-8-3-1-2-4-9(8)14-11/h1-4,13H,5-6H2,(H,14,15)/b10-7-
【Canonical SMILES】
C1COC(=O)C1=C2C(=O)NC3=CC=CC=C3N2
【Isomers smiles】
C\1COC(=O)/C1=C\2/C(=O)NC3=CC=CC=C3N2
Chemical and Physical Properties
【Density】
1.403g/cm3
【Boiling Point】
502°Cat760mmHg
【Refractive Index】
1.631
【Flash Point】
257.4°C
【Computed Properties】
Molecular Weight:230.2194 [g/mol]
Molecular Formula:C12H10N2O3
XLogP3-AA:1.1
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:0
Tautomer Count:6
Exact Mass:230.069142
MonoIsotopic Mass:230.069142
Topological Polar Surface Area:67.4
Heavy Atom Count:17
Formal Charge:0
Complexity:403
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:2
Feature 3D Cation Count:1
Feature 3D Ring Count:3
Effective Rotor Count:1
Conformer Sampling RMSD:0.6
CID Conformer Count:1