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Also known as: 236750-65-5, Benzonitrile, 4,5-bis(2-methoxyethoxy)-2-nitro-, 4-5-bis(2-methoxyethoxy)-2-nitrobenzonitrile, Schembl482018, Dtxsid40581646, Bcp08819
Molecular Formula
C13H16N2O6
Molecular Weight
296.28  g/mol
InChI Key
JNNCLIICKUIURH-UHFFFAOYSA-N

CAS 236750-65-5
1 2D Structure

CAS 236750-65-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4,5-bis(2-methoxyethoxy)-2-nitrobenzonitrile
2.1.2 InChI
InChI=1S/C13H16N2O6/c1-18-3-5-20-12-7-10(9-14)11(15(16)17)8-13(12)21-6-4-19-2/h7-8H,3-6H2,1-2H3
2.1.3 InChI Key
JNNCLIICKUIURH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COCCOC1=C(C=C(C(=C1)C#N)[N+](=O)[O-])OCCOC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 236750-65-5

2. Benzonitrile, 4,5-bis(2-methoxyethoxy)-2-nitro-

3. 4-5-bis(2-methoxyethoxy)-2-nitrobenzonitrile

4. Schembl482018

5. Dtxsid40581646

6. Bcp08819

7. Mfcd17676647

8. Akos015895482

9. 4,5-bis(2-methoxy)-2-nitrobenzonitrile

10. Ds-18423

11. Am20090615

12. Cs-0150175

13. Ft-0694094

14. 2-nitro-4,5-bis(2-methoxyethoxy)benzonitrile

15. 4,5-bis-(2-methoxyethoxy)-2-nitrobenzonitrile

16. A20678

17. F19335

18. J-514269

19. 2-nitro-4,5-(2-methoxyethoxy)benzonitrile; 3,4-bis(2-methoxyethoxy)-2-nitrobenzonitrile

20. Benzonitrile, 4,5-bis(2-methoxyethoxy)-2-nitro-; 4,5-bis(2-methoxyethoxy)-2-nitrobenzonitrile; 2-nitro-4,5-(2-methoxyethoxy)benzonitrile; 4,5-di(2-methoxyethoxy)-2-nitrobenzonitrile

2.3 Create Date
2007-05-22
3 Chemical and Physical Properties
Molecular Weight 296.28 g/mol
Molecular Formula C13H16N2O6
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area107
Heavy Atom Count21
Formal Charge0
Complexity363
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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