1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride

C9H14Cl3N3O — CID 146049961

IUPAC1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride
SMILESCl.Cl.[O-][n+]1cc(Cl)ccc1N1CCNCC1
InChIInChI=1S/C9H12ClN3O.2ClH/c10-8-1-2-9(13(14)7-8)12-5-3-11-4-6-12;;/h1-2,7,11H,3-6H2;2*1H
InChIKeyCVVHIYFFWSPRRY-UHFFFAOYSA-N
MW286.59 g/mol
LogP1.23
Rot. Bonds1

About 1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride

1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride (PubChem CID 146049961) has the molecular formula C9H14Cl3N3O and a molecular weight of 286.59 g/mol. Its IUPAC name is 1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride.

Molecular Properties

Compound Name1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride
PubChem CID146049961
Molecular FormulaC9H14Cl3N3O
Molecular Weight286.59 g/mol
Exact Mass285.02
IUPAC Name1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride
SMILESCl.Cl.[O-][n+]1cc(Cl)ccc1N1CCNCC1
InChIInChI=1S/C9H12ClN3O.2ClH/c10-8-1-2-9(13(14)7-8)12-5-3-11-4-6-12;;/h1-2,7,11H,3-6H2;2*1H
InChIKeyCVVHIYFFWSPRRY-UHFFFAOYSA-N
XLogP1.23
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.59
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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1-(5-chloro-2-methylphenyl)piperazine
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1-(2,3,4-trifluorophenyl)piperazine;hydrochloride
CID 90330803
1-(5-chloro-2-ethylsulfanylphenyl)piperazine
CID 82017709
1-(2-chlorophenyl)piperazine
CID 162116490
1-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperidine;hydrochloride
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(4-chloro-2-piperazin-1-ylphenyl)methanamine
CID 63082137

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride?
The IUPAC name of 1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride (CID 146049961) is 1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride.
What is the SMILES notation for 1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride?
The canonical SMILES for 1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride is Cl.Cl.[O-][n+]1cc(Cl)ccc1N1CCNCC1.
What is the InChIKey of 1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride?
The InChIKey is CVVHIYFFWSPRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O.2ClH/c10-8-1-2-9(13(14)7-8)12-5-3-11-4-6-12;;/h1-2,7,11H,3-6H2;2*1H.
What are the key properties of 1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride?
1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride has a molecular weight of 286.59 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-oxidopyridin-1-ium-2-yl)piperazine;dihydrochloride is sourced from PubChem (CID 146049961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).