1,4-diazabicyclo[2.2.2]octane

C6H12N2 — CID 9237

IUPAC1,4-diazabicyclo[2.2.2]octane
SMILESC1CN2CCN1CC2
InChIInChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2
InChIKeyIMNIMPAHZVJRPE-UHFFFAOYSA-N
MW112.18 g/mol
LogP-0.38
Rot. Bonds

About 1,4-diazabicyclo[2.2.2]octane

1,4-diazabicyclo[2.2.2]octane (PubChem CID 9237) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octane
PubChem CID9237
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name1,4-diazabicyclo[2.2.2]octane
SMILESC1CN2CCN1CC2
InChIInChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2
InChIKeyIMNIMPAHZVJRPE-UHFFFAOYSA-N
XLogP-0.38
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Aza-1-azoniabicyclo(2.2.2)octane, 1-(chloromethyl)-, chloride (1:1)
CID 10997944
1,4-Diazabicyclo(2.2.2)octane Dihydrochloride
CID 12254369
1,4-Diazabicyclo[2.2.2]octane Dihydrobromide
CID 68117517
1,4-Dimethyl-1lambda(5),4lambda(5)-diazabicyclo(2.2.2)octane
CID 408693
4-Aza-1-azoniabicyclo[2.2.2]octane, 1-(chloromethyl)-
CID 10997945
Chlorocopper;1,4-diazabicyclo[2.2.2]octane
CID 71310782
1,4-Diazabicyclo(2.2.2)octane Dihydriodide
CID 86749518
1,4-Diazabicyclo(2.2.2)octane, hydrochloride
CID 519832
1-Fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane
CID 10694194
1,4-Difluoro-1,4-diazoniabicyclo[2.2.2]octane
CID 10980844
Dabco fluoride
CID 129852966
1-Methyl-1,4-diazabicyclo[2.2.2]octan-1-ium iodide
CID 10422413

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octane?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octane (CID 9237) is 1,4-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octane?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octane is C1CN2CCN1CC2.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octane?
The InChIKey is IMNIMPAHZVJRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octane?
1,4-diazabicyclo[2.2.2]octane has a molecular weight of 112.18 g/mol, XLogP of -0.38, 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 is sourced from PubChem (CID 9237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).