1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-ethyl-4-(4-nitrophenyl)piperazine

2.1.2 InChI

InChI=1S/C12H17N3O2/c1-2-13-7-9-14(10-8-13)11-3-5-12(6-4-11)15(16)17/h3-6H,2,7-10H2,1H3

2.1.3 InChI Key

XEWICNRVCQLKIG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN1CCN(CC1)C2=CC=C(C=C2)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 115619-00-6

2. Piperazine, 1-ethyl-4-(4-nitrophenyl)-

3. Mfcd00614372

4. 1-ethyl-4-(4-nitro-phenyl)-piperazine

5. Cbmicro_027169

6. Oprea1_501624

7. Schembl374222

8. Chembl4636455

9. Dtxsid10386281

10. Xewicnrvcqlkig-uhfffaoysa-n

11. Amy10199

12. 4-ethyl-1-(4-nitrophenyl)piperazine

13. Akos000541387

14. Cs-w002646

15. Sy031413

16. Bim-0026922.p001

17. Eu-0067216

18. Ft-0657524

19. 5r-1529

20. A803459

21. Sr-01000392674

22. Sr-01000392674-1

2.2.2 Other Synonyms

1. 115619-00-6

2. Piperazine, 1-ethyl-4-(4-nitrophenyl)-

3. 1-ethyl-4-(4-nitro-phenyl)-piperazine

2.3 Create Date

2005-07-28

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₇N₃O₂
Molecular Weight	235.28 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	52.3
Heavy Atom Count	17
Formal Charge	0
Complexity	251
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

CAS 115619-00-6

CAS 115619-00-6

CHEMISTRY

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