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 Formula	C₁₃H₁₆N₂O₆
Molecular Weight	296.28 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	107
Heavy Atom Count	21
Formal Charge	0
Complexity	363
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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