1H-Indene-4-carbonitrile,2,3-dihydro-3-oxo- (215362-26-8)

The 7-Cyano-1-indanone, with the cas registry number 215362-26-8, has the IUPAC name of 3-oxo-1,2-dihydroindene-4-carbonitrile.

The characteristics of this chemical are as follows: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 9; (7)ACD/KOC (pH 5.5): 163; (8)ACD/KOC (pH 7.4): 163; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 40.86; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 43.274 cm³; (15)Molar Volume: 127.107 cm³; (16)Polarizability: 17.155 ×10^-24 cm³; (17)Surface Tension: 54.49 dyne/cm; (18)Density: 1.237 g/cm³; (19)Flash Point: 154.943 °C; (20)Enthalpy of Vaporization: 57.537 kJ/mol; (21)Boiling Point: 332.587 °C at 760 mmHg; (22)Exact Mass: 157.052764; (23)MonoIsotopic Mass: 157.052764; (24)Topological Polar Surface Area: 40.9; (25)Heavy Atom Count: 12; (26)Formal Charge: 0; (27)Complexity: 250.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1CC(=O)C2=C(C=CC=C21)C#N
(2)InChI: InChI=1S/C10H7NO/c11-6-8-3-1-2-7-4-5-9(12)10(7)8/h1-3H,4-5H2
(3)InChIKey: VBHKVONJPYQVJN-UHFFFAOYSA-N