1,4-diazabicyclo[4.1.1]octane

C6H12N2 — CID 89183759

IUPAC1,4-diazabicyclo[4.1.1]octane
SMILESC1CN2CC(CN1)C2
InChIInChI=1S/C6H12N2/c1-2-8-4-6(5-8)3-7-1/h6-7H,1-5H2
InChIKeyBKLCOYCUFWFIRV-UHFFFAOYSA-N
MW112.18 g/mol
LogP-0.48
Rot. Bonds

About 1,4-diazabicyclo[4.1.1]octane

1,4-diazabicyclo[4.1.1]octane (PubChem CID 89183759) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 1,4-diazabicyclo[4.1.1]octane.

Molecular Properties

Compound Name1,4-diazabicyclo[4.1.1]octane
PubChem CID89183759
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name1,4-diazabicyclo[4.1.1]octane
SMILESC1CN2CC(CN1)C2
InChIInChI=1S/C6H12N2/c1-2-8-4-6(5-8)3-7-1/h6-7H,1-5H2
InChIKeyBKLCOYCUFWFIRV-UHFFFAOYSA-N
XLogP-0.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[4.1.1]octane?
The IUPAC name of 1,4-diazabicyclo[4.1.1]octane (CID 89183759) is 1,4-diazabicyclo[4.1.1]octane.
What is the SMILES notation for 1,4-diazabicyclo[4.1.1]octane?
The canonical SMILES for 1,4-diazabicyclo[4.1.1]octane is C1CN2CC(CN1)C2.
What is the InChIKey of 1,4-diazabicyclo[4.1.1]octane?
The InChIKey is BKLCOYCUFWFIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-2-8-4-6(5-8)3-7-1/h6-7H,1-5H2.
What are the key properties of 1,4-diazabicyclo[4.1.1]octane?
1,4-diazabicyclo[4.1.1]octane has a molecular weight of 112.18 g/mol, XLogP of -0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[4.1.1]octane is sourced from PubChem (CID 89183759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).