4,4-dimethylisoquinoline-1,3(2H,4H)-dione(CAS No. 5488-36-8)

Details:

【Name】
4,4-dimethylisoquinoline-1,3(2H,4H)-dione
【Iupac name】
4,4-dimethylisoquinoline-1,3-dione
【CAS Registry number】
5488-36-8
【Synonyms】
4,4-Dimethyl-1,3(2H,4H)-isoquinolinedione
NSC358677
5488-36-8
AC1L7MYW
AC1Q2CCZ
4,4-dimethylisoquinoline-1,3-dione
NSC 358677
NSC-358677
14647P
1,2,3,4-4H-Isoquinolin-1,3-dione, 4,4-dimethyl-
4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
【Molecular Formula】
C11H11NO2 (Products with the same molecular formula)
【Molecular Weight】
189.2105
【Inchi】
InChI=1/C11H11NO2/c1-11(2)8-6-4-3-5-7(8)9(13)12-10(11)14/h3-6H,1-2H3,(H,12,13,14)
【Canonical SMILES】
CC1(C2=CC=CC=C2C(=O)NC1=O)C
【MOL File】
5488-36-8.mol
Chemical and Physical Properties
【Density】
1.155g/cm3
【Boiling Point】
357.8°C at 760 mmHg
【Refractive Index】
1.539
【Flash Point】
158.1°C
【Computed Properties】
Molecular Weight:189.21054 [g/mol]
Molecular Formula:C11H11NO2
XLogP3-AA:1.6
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:0
Tautomer Count:3
Exact Mass:189.078979
MonoIsotopic Mass:189.078979
Topological Polar Surface Area:46.2
Heavy Atom Count:14
Formal Charge:0
Complexity:283
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:2
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:0.4
Conformer Sampling RMSD:0.4
CID Conformer Count:1