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Also known as: 112559-81-6, 4-[4-(4-nitrophenyl)piperazin-1-yl]phenol, 4-(4-(4-nitrophenyl)piperazin-1-yl)phenol, 4-[4-(4-nitrophenyl)-1-piperazinyl]phenol, Phenol, 4-[4-(4-nitrophenyl)-1-piperazinyl]-, 1-(4-hydroxyphenyl)-4-(4-nitrophenyl)-piperazine
Molecular Formula
C16H17N3O3
Molecular Weight
299.32  g/mol
InChI Key
BNHYDULILNJFFY-UHFFFAOYSA-N

CAS 112559-81-6
1 2D Structure

CAS 112559-81-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[4-(4-nitrophenyl)piperazin-1-yl]phenol
2.1.2 InChI
InChI=1S/C16H17N3O3/c20-16-7-5-14(6-8-16)18-11-9-17(10-12-18)13-1-3-15(4-2-13)19(21)22/h1-8,20H,9-12H2
2.1.3 InChI Key
BNHYDULILNJFFY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 112559-81-6

2. 4-[4-(4-nitrophenyl)piperazin-1-yl]phenol

3. 4-(4-(4-nitrophenyl)piperazin-1-yl)phenol

4. 4-[4-(4-nitrophenyl)-1-piperazinyl]phenol

5. Phenol, 4-[4-(4-nitrophenyl)-1-piperazinyl]-

6. 1-(4-hydroxyphenyl)-4-(4-nitrophenyl)-piperazine

7. Schembl3891177

8. Dtxsid40464167

9. Bcp18700

10. Mfcd08460988

11. Zinc21982756

12. Akos008568216

13. 4-[4-(4-nitrophenyl)piperazino]phenol

14. Ac-24285

15. Ds-13491

16. Cs-0130720

17. 1-(4-hydroxyphenyl)-4-(4-nitrophenyl)piperazine

18. 559n816

19. A802601

20. J-002792

21. N-(4-hydroxyphenyl)-n'-(4-nitrophenyl)-piperazine

22. N-(4-hydroxyphenyl)-n'-(4'-nitrophenyl)-piperazine

23. 4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenol;4-(4-(4-nitrophenyl)-1-piperazinyl)phenol

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 299.32 g/mol
Molecular Formula C16H17N3O3
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass299.12699141 g/mol
Monoisotopic Mass299.12699141 g/mol
Topological Polar Surface Area72.5 Ų
Heavy Atom Count22
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

BUILDING BLOCK

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