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6637-55-4

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Basic Information
CAS No.: 6637-55-4
Name: 2-acetyl-4-nitro-1H-isoindole-1,3(2H)-dione
Molecular Structure:
Molecular Structure of 6637-55-4 (2-acetyl-4-nitro-1H-isoindole-1,3(2H)-dione)
Formula: C10H6N2O5
Molecular Weight: 234.168
Synonyms: NSC52672;2-Acetyl-4-nitro-1h-isoindole-1,3(2H)-dione;
Density: 1.607 g/cm3
Boiling Point: 450 °C at 760 mmHg
Flash Point: 225.9 °C
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Specification

With the CAS registry number 6637-55-4, the IUPAC name of 1H-Isoindole-1,3(2H)-dione, 2-acetyl-4-nitro- is 2-acetyl-4-nitroisoindole-1,3-dione. In addition, its molecular formula is C10H6N2O5 and its molecular weight is 234.165.

The other characteristics of 1H-Isoindole-1,3(2H)-dione, 2-acetyl-4-nitro- can be summarized as: (1)ACD/LogP: -0.11; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 7; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 100.27 Å2; (7)Index of Refraction: 1.654; (8)Molar Refractivity: 53.39 cm3; (9)Molar Volume: 145.6 cm3; (10)Polarizability: 21.16×10-24cm3; (11)Surface Tension: 76.9 dyne/cm; (12)Density: 1.607 g/cm3; (13)Flash Point: 225.9 °C; (14)Enthalpy of Vaporization: 70.87 kJ/mol; (15)Boiling Point: 450 °C at 760 mmHg; (16)Vapour Pressure: 2.74E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: [O-][N+](=O)c2cccc1C(=O)N(C(=O)c12)C(=O)C
(2)InChI: InChI=1/C10H6N2O5/c1-5(13)11-9(14)6-3-2-4-7(12(16)17)8(6)10(11)15/h2-4H,1H3
(3)InChIKey: NOVSWSHOJUDPRJ-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C10H6N2O5/c1-5(13)11-9(14)6-3-2-4-7(12(16)17)8(6)10(11)15/h2-4H,1H3
(5)Std. InChIKey: NOVSWSHOJUDPRJ-UHFFFAOYSA-N