2-(2,6-dimethyl-4H-pyran-4-ylidene)-1H-indene-1,3(2H)-dione(CAS No. 71107-31-8)

Details:

【Name】
2-(2,6-dimethyl-4H-pyran-4-ylidene)-1H-indene-1,3(2H)-dione
【Iupac name】
2-(2,6-dimethylpyran-4-ylidene)indene-1,3-dione
【CAS Registry number】
71107-31-8
【Synonyms】
NSC367265
AC1L7QHZ
MLS000090154
MolPort-003-060-196
HMS1652D13
HMS2545N17
AKOS001661120
NSC-367265
SMR000024771
2-(2,6-dimethylpyran-4-ylidene)indene-1,3-dione
F1135-0009
2-(2,6-dimethyl-4H-pyran-4-ylidene)-1H-indene-1,3(2H)-dione
71107-31-8
【Molecular Formula】
C16H12O3 (Products with the same molecular formula)
【Molecular Weight】
252.2647
【Inchi】
InChI=1/C16H12O3/c1-9-7-11(8-10(2)19-9)14-15(17)12-5-3-4-6-13(12)16(14)18/h3-8H,1-2H3
【Canonical SMILES】
CC1=CC(=C2C(=O)C3=CC=CC=C3C2=O)C=C(O1)C
【MOL File】
71107-31-8.mol
Chemical and Physical Properties
【Density】
1.296g/cm3
【Boiling Point】
364.7°C at 760 mmHg
【Refractive Index】
1.634
【Flash Point】
160.8°C
【Computed Properties】
Molecular Weight:252.26468 [g/mol]
Molecular Formula:C16H12O3
XLogP3-AA:2.9
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:0
Tautomer Count:7
Exact Mass:252.078644
MonoIsotopic Mass:252.078644
Topological Polar Surface Area:43.4
Heavy Atom Count:19
Formal Charge:0
Complexity:502
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:3
Feature 3D Anion Count:1
Feature 3D Ring Count:3
Effective Rotor Count:0.2
Conformer Sampling RMSD:0.6
CID Conformer Count:1