1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane

C13H25N3 — CID 67830510

IUPAC1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane
SMILESC1CN2CCC1CC2.C1CN2CCN1CC2
InChIInChI=1S/C7H13N.C6H12N2/c1-4-8-5-2-7(1)3-6-8;1-2-8-5-3-7(1)4-6-8/h7H,1-6H2;1-6H2
InChIKeyVSVOHFFMFBMYEC-UHFFFAOYSA-N
MW223.36 g/mol
LogP0.72
Rot. Bonds

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

1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane (PubChem CID 67830510) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane
PubChem CID67830510
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane
SMILESC1CN2CCC1CC2.C1CN2CCN1CC2
InChIInChI=1S/C7H13N.C6H12N2/c1-4-8-5-2-7(1)3-6-8;1-2-8-5-3-7(1)4-6-8/h7H,1-6H2;1-6H2
InChIKeyVSVOHFFMFBMYEC-UHFFFAOYSA-N
XLogP0.72
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane?
The IUPAC name of 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane (CID 67830510) is 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane is C1CN2CCC1CC2.C1CN2CCN1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane?
The InChIKey is VSVOHFFMFBMYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C6H12N2/c1-4-8-5-2-7(1)3-6-8;1-2-8-5-3-7(1)4-6-8/h7H,1-6H2;1-6H2.
What are the key properties of 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane?
1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane has a molecular weight of 223.36 g/mol, XLogP of 0.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;1,4-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 67830510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).