2-benzylideneindene-1,3-dione 5381-33-9

Details:

Identification and Related Records
【Name】
2-benzylideneindene-1,3-dione
【CAS Registry number】
5381-33-9
【Synonyms】
2-benzylidene-1h-indene-1,3(2h)-dione
NSC41694
AC1L5ZMK
AC1Q6DAB
CBMicro_005238
AC1Q69SM
CHEMBL27385
2-benzylideneindene-1,3-dione
STOCK1S-52449
MolPort-000-489-111
HMS1787J01
AR-1D9228
NSC-41694
STK720142
ZINC00047342
AKOS000270581
ST096094
BIM-0005361.P001
1H-Indene-1,3(2H)-dione, 2-(phenylmethylene)-
2-(phenylmethylene)cyclopenta[1,2-a]benzene-1,3-dione
2-(phenylmethylidene)-2,3-dihydro-1H-indene-1,3-dione
T0400-0539
A1993/0083771
【Molecular Formula】
C16H10O2 (Products with the same molecular formula)
【Molecular Weight】
234.2494
【Inchi】
InChI=1S/C16H10O2/c17-15-12-8-4-5-9-13(12)16(18)14(15)10-11-6-2-1-3-7-11/h1-10H
【InChIKey】
OPKPFEWFKYKJCF-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C(C=C1)C=C2C(=O)C3=CC=CC=C3C2=O
Chemical and Physical Properties
【Density】
1.306g/cm3
【Boiling Point】
432.2°Cat760mmHg
【Flash Point】
161.4°C
【Computed Properties】
Molecular Weight:234.2494 [g/mol]
Molecular Formula:C16H10O2
XLogP3-AA:3.5
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:1
Exact Mass:234.06808
MonoIsotopic Mass:234.06808
Topological Polar Surface Area:34.1
Heavy Atom Count:18
Formal Charge:0
Complexity:362
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 Anion Count:1
Feature 3D Ring Count:3
Effective Rotor Count:1
Conformer Sampling RMSD:0.6
CID Conformer Count:1