Name: 5-Nitro-1(2H)-isoquinolinone
SKU: 82827-08-5

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Basic Information

Molecular Structure:
CAS No.:	82827-08-5
Name:	5-Nitro-1(2H)-isoquinolinone
Article Data:	18

Formula:	C₉H₆N₂O₃
Molecular Weight:	190.158
Synonyms:	Isocarbostyril,5-nitro- (6CI,7CI);5-Nitro-1(2H)-isoquinolinone;5-Nitro-2H-isoquinolin-1-one;5-Nitroisocarbostyril;5-Nitroisoquinolin-1-ol;NSC 27502;
Density:	1.419 g/cm³
Melting Point:	252-254℃
Boiling Point:	479.1 °C at 760 mmHg
Flash Point:	243.5 °C
PSA:	78.68000
LogP:	1.95950

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Specification

The 5-Nitro-1(2H)-isoquinolinone, with the CAS registry number 82827-08-5, is also known as 5-Nitro-1(2H)-isoquinolinone. This chemical's molecular formula is C₉H₆N₂O₃ and molecular weight is 190.16. What's more, its systematic name is called 5-Nitroisoquinolin-1(2H)-one.

Physical properties about 5-Nitro-1(2H)-isoquinolinone are: (1) ACD/LogP: 0.68; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.68; (4) ACD/LogD (pH 7.4): 0.68; (5) ACD/BCF (pH 5.5): 1.95; (6) ACD/BCF (pH 7.4): 1.95; (7) ACD/KOC (pH 5.5): 56.15; (8) ACD/KOC (pH 7.4): 56.14; (9)#H bond acceptors: 5; (10) #H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12) Polar Surface Area: 66.13 Å²; (13)Index of Refraction: 1.636; (14) Molar Refractivity: 48.05 cm³; (15) Molar Volume: 133.9 cm³; (16) Surface Tension: 58.6 dyne/cm; (17) Density: 1.419 g/cm³; (18) Flash Point: 243.5 °C; (19) Enthalpy of Vaporization: 74.33 kJ/mol; (20) Boiling Point: 479.1 °C at 760 mmHg; (21) Vapour Pressure: 2.43E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2cccc1c2\C=C/NC1=O
(2) InChI: InChI=1/C9H6N2O3/c12-9-7-2-1-3-8(11(13)14)6(7)4-5-10-9/h1-5H,(H,10,12)
(3) InChIKey: GMDPUTAUKHHDCI-UHFFFAOYAX