CAS 675126-26-8

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Also known as: 675126-26-8, 4-methoxy-5-(3-morpholin-4-ylpropoxy)-2-nitrobenzonitrile, 4-methoxy-5-(3-morpholin-4-yl-propoxy)-2-nitrobenzonitrile, Schembl3280339, 4-methoxy-5-[3-(4-morpholinyl)propoxy]-2-nitrobenzonitrile, Dtxsid901192465

Molecular Formula

C₁₅H₁₉N₃O₅

Molecular Weight

321.33 g/mol

InChI Key

FYCDMKYKGPHRFW-UHFFFAOYSA-N

1 2D Structure

CAS 675126-26-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methoxy-5-(3-morpholin-4-ylpropoxy)-2-nitrobenzonitrile

2.1.2 InChI

InChI=1S/C15H19N3O5/c1-21-14-10-13(18(19)20)12(11-16)9-15(14)23-6-2-3-17-4-7-22-8-5-17/h9-10H,2-8H2,1H3

2.1.3 InChI Key

FYCDMKYKGPHRFW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C(=C1)[N+](=O)[O-])C#N)OCCCN2CCOCC2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 675126-26-8

2. 4-methoxy-5-(3-morpholin-4-ylpropoxy)-2-nitrobenzonitrile

3. 4-methoxy-5-(3-morpholin-4-yl-propoxy)-2-nitrobenzonitrile

4. Schembl3280339

5. 4-methoxy-5-[3-(4-morpholinyl)propoxy]-2-nitrobenzonitrile

6. Dtxsid901192465

7. Mfcd11110476

8. Zinc34645718

9. Akos025401864

10. Ac-26436

11. Ds-10975

12. Hy-131257

13. Am20090611

14. Cs-0131908

15. Ft-0696467

16. I11511

17. A867251

18. A1-01420

19. J-515650

20. 2-nitro-4-methoxy-5-(3-morpholinopropoxy)benzonitrile

21. Benzonitrile, 4-methoxy-5-[3-(4-morpholinyl)propoxy]-2-nitro-

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₉N₃O₅
Molecular Weight	321.33 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	321.13247072 g/mol
Monoisotopic Mass	321.13247072 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	427
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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