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61394-93-2

Basic Information
CAS No.: 61394-93-2
Name: 4-NITRO-2,3-DIOXYINDOLE
Article Data: 5
Molecular Structure:
Molecular Structure of 61394-93-2 (4-NITRO-2,3-DIOXYINDOLE)
Formula: C8H4N2O4
Molecular Weight: 192.131
Synonyms: 4-Nitro-2,3-dioxyindole;
Density: 1.609 g/cm3
PSA: 91.99000
LogP: 1.39080
Synthetic route
91-56-5

indole-2,3-dione

61394-93-2

4-nitro-1H-indole-2,3-dione

Conditions
ConditionsYield
With copper(II) nitrate In water; acetic acid for 0.025h; Nitration; microwave irradiation;68%
17122-61-1

3-nitroisonitrosoacetanilide

61394-93-2

4-nitro-1H-indole-2,3-dione

Conditions
ConditionsYield
With sulfuric acid at 50 - 80℃; for 20.1667h;26%
61394-93-2

4-nitro-1H-indole-2,3-dione

504-02-9

1,3-cylohexanedione

109-77-3

malononitrile

C17H12N4O5

Conditions
ConditionsYield
With NiO nanoparticles on the graphitic carbon nitride nanosheets In ethanol at 80℃; for 0.0333333h;95%
1076-38-6

4-hydroxy[1]benzopyran-2-one

61394-93-2

4-nitro-1H-indole-2,3-dione

109-77-3

malononitrile

C20H10N4O6

Conditions
ConditionsYield
With NiO nanoparticles on the graphitic carbon nitride nanosheets In ethanol at 80℃; for 0.0833333h;93%
118-48-9

isatoic anhydride

61394-93-2

4-nitro-1H-indole-2,3-dione

106-49-0

p-toluidine

-nitro-3'-(p-tolyl)-1'H-spiro[indoline-3,2'-quinazoline]-2,4'(3'H)-dione

Conditions
ConditionsYield
With Tau In water for 6.5h; Reflux; Green chemistry;90%
118-48-9

isatoic anhydride

61394-93-2

4-nitro-1H-indole-2,3-dione

62-53-3

aniline

C21H14N4O4

Conditions
ConditionsYield
With Tau In water for 6h; Reflux; Green chemistry;89%
118-48-9

isatoic anhydride

61394-93-2

4-nitro-1H-indole-2,3-dione

104-94-9

4-methoxy-aniline

3'-(4-methoxyphenyl)-4-nitro-1'H-spiro[indoline-3,2'-quinazoline]-2,4'(3'H)-dione

Conditions
ConditionsYield
With Tau In water for 6h; Reflux; Green chemistry;88%
61394-93-2

4-nitro-1H-indole-2,3-dione

3367-89-3

3-(3-pyridinylmethylidene)-2-oxindole

444-27-9, 19291-02-2, 34592-47-7, 45521-09-3

(RS)-4-thiazolidinecarboxylic acid

C25H19N5O4S

Conditions
ConditionsYield
In ethanol; water for 3h; Reflux;73%
61394-93-2

4-nitro-1H-indole-2,3-dione

3367-89-3

3-(3-pyridinylmethylidene)-2-oxindole

609-36-9

rac-Pro-OH

C26H21N5O4

Conditions
ConditionsYield
In ethanol; water for 3h; Reflux;66%
61394-93-2

4-nitro-1H-indole-2,3-dione

63-91-2

L-phenylalanine

3367-89-3

3-(3-pyridinylmethylidene)-2-oxindole

C30H23N5O4

Conditions
ConditionsYield
With air In ethanol; water for 3h; Reflux;35%
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Specification

The 4-Nitroisatin, with the CAS registry number 61394-93-2, is also known as 4-Nitro-2,3-dioxyindole. This chemical's molecular formula is C8H4N2O4 and molecular weight is 192.13. What's more, its systematic name is 4-Nitro-1H-indole-2,3-dione. 

Physical properties of 4-Nitroisatin are: (1)ACD/LogP: 0.289; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/LogD (pH 7.4): 0.24; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 34.17; (8)ACD/KOC (pH 7.4): 30.59; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 91.99 Å2; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 43.97 cm3; (15)Molar Volume: 119.394 cm3; (16)Polarizability: 17.431×10-24cm3; (17)Surface Tension: 72.3 dyne/cm; (18)Density: 1.609 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cccc2c1C(=O)C(=O)N2
(2)Std. InChI: InChI=1S/C8H4N2O4/c11-7-6-4(9-8(7)12)2-1-3-5(6)10(13)14/h1-3H,(H,9,11,12)
(3)Std. InChIKey: TYITZWXVYYSISG-UHFFFAOYSA-N