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CAS 657410-79-2

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CHEMISTRY

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Also known as: 657410-79-2, 1-methyl-4-(6-nitro-pyridin-3-yl)-piperazine, Piperazine, 1-methyl-4-(6-nitro-3-pyridinyl)-, 1-methyl-4-(6-nitro-3-pyridyl)piperazine, Schembl521907, Schembl13139587

Molecular Formula

C₁₀H₁₄N₄O₂

Molecular Weight

222.24 g/mol

InChI Key

YVQVMPXTKXNMIV-UHFFFAOYSA-N

CAS 657410-79-2

1 2D Structure

CAS 657410-79-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methyl-4-(6-nitropyridin-3-yl)piperazine

2.1.2 InChI

InChI=1S/C10H14N4O2/c1-12-4-6-13(7-5-12)9-2-3-10(11-8-9)14(15)16/h2-3,8H,4-7H2,1H3

2.1.3 InChI Key

YVQVMPXTKXNMIV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1CCN(CC1)C2=CN=C(C=C2)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 657410-79-2

2. 1-methyl-4-(6-nitro-pyridin-3-yl)-piperazine

3. Piperazine, 1-methyl-4-(6-nitro-3-pyridinyl)-

4. 1-methyl-4-(6-nitro-3-pyridyl)piperazine

5. Schembl521907

6. Schembl13139587

7. Dtxsid50680199

8. Cs-m3135

9. Mfcd11520856

10. Zinc36108812

11. Akos016013159

12. Am804201

13. Ds-10842

14. Db-073657

15. Ft-0701479

16. Methyl-4-(6-nitro-pyridin-3-yl)-piperazine

17. J-504942

18. Ethanone, 1-[2-methyl-5-(4-methylphenyl)-3-furanyl]-

2.3 Create Date

2011-05-20

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₄N₄O₂
Molecular Weight	222.24 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	65.2
Heavy Atom Count	16
Formal Charge	0
Complexity	248
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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