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101273-81-8

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Basic Information
CAS No.: 101273-81-8
Name: 2-O-TOLYL-4H-ISOQUINOLINE-1,3-DIONE
Article Data: 5
Molecular Structure:
Molecular Structure of 101273-81-8 (2-O-TOLYL-4H-ISOQUINOLINE-1,3-DIONE)
Formula: C16H13NO2
Molecular Weight: 251.285
Synonyms: 1,3(2H,4H)-Isoquinolinedione,2-o-tolyl- (6CI);
Density: 1.251 g/cm3
Boiling Point: 440.1 °C at 760 mmHg
Flash Point: 206 °C
PSA: 37.38000
LogP: 2.78950
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Specification

The 1,3(2H,4H)-Isoquinolinedione,2-(2-methylphenyl)-, with its CAS registry number 101273-81-8, has the IUPAC name of 2-(2-methylphenyl)-4H-isoquinoline-1,3-dione. And it has the molecular formula of C16H13NO2.

The characteristics of 1,3(2H,4H)-Isoquinolinedione,2-(2-methylphenyl)- are as follows: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 37.38 Å2; (7)Index of Refraction: 1.63; (8)Molar Refractivity: 71.52 cm3; (9)Molar Volume: 200.7 cm3; (10)Polarizability: 28.35×10-24cm3; (11)Surface Tension: 52.8 dyne/cm; (12)Density: 1.251 g/cm3; (13)Flash Point: 206 °C; (14)Enthalpy of Vaporization: 69.71 kJ/mol; (15)Boiling Point: 440.1 °C at 760 mmHg; (16)Vapour Pressure: 6.07E-08 mmHg at 25°C; (17)Exact Mass: 251.094629; (18)MonoIsotopic Mass: 251.094629; (19)Topological Polar Surface Area: 37.4; (20)Heavy Atom Count: 19; (21)Complexity: 379; (22)Covalently-Bonded Unit Count: 1; (23)Feature 3D Acceptor Count: 2; (24)Feature 3D Ring Count: 3.

What's more, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CC1=CC=CC=C1N2C(=O)CC3=CC=CC=C3C2=O
(2)InChI: InChI=1S/C16H13NO2/c1-11-6-2-5-9-14(11)17-15(18)10-12-7-3-4-8-13(12)16
(17)19/h2-9H,10H2,1H3
(3)InChIKey: REPHEHVXUKWHFV-UHFFFAOYSA-N