1,4-diazabicyclo[2.2.2]octane;hydrochloride

C6H13ClN2 — CID 519832

IUPAC1,4-diazabicyclo[2.2.2]octane;hydrochloride
SMILESC1CN2CCN1CC2.Cl
InChIInChI=1S/C6H12N2.ClH/c1-2-8-5-3-7(1)4-6-8;/h1-6H2;1H
InChIKeyJLBFLZFFGYGZGN-UHFFFAOYSA-N
MW148.64 g/mol
LogP0.04
Rot. Bonds

About 1,4-diazabicyclo[2.2.2]octane;hydrochloride

1,4-diazabicyclo[2.2.2]octane;hydrochloride (PubChem CID 519832) has the molecular formula C6H13ClN2 and a molecular weight of 148.64 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octane;hydrochloride.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octane;hydrochloride
PubChem CID519832
Molecular FormulaC6H13ClN2
Molecular Weight148.64 g/mol
Exact Mass148.08
IUPAC Name1,4-diazabicyclo[2.2.2]octane;hydrochloride
SMILESC1CN2CCN1CC2.Cl
InChIInChI=1S/C6H12N2.ClH/c1-2-8-5-3-7(1)4-6-8;/h1-6H2;1H
InChIKeyJLBFLZFFGYGZGN-UHFFFAOYSA-N
XLogP0.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.64
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octane;hydrochloride?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octane;hydrochloride (CID 519832) is 1,4-diazabicyclo[2.2.2]octane;hydrochloride.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octane;hydrochloride?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octane;hydrochloride is C1CN2CCN1CC2.Cl.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octane;hydrochloride?
The InChIKey is JLBFLZFFGYGZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.ClH/c1-2-8-5-3-7(1)4-6-8;/h1-6H2;1H.
What are the key properties of 1,4-diazabicyclo[2.2.2]octane;hydrochloride?
1,4-diazabicyclo[2.2.2]octane;hydrochloride has a molecular weight of 148.64 g/mol, XLogP of 0.04, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octane;hydrochloride is sourced from PubChem (CID 519832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).