3-deuterio-1-azabicyclo[2.2.2]octane

C7H13N — CID 122130521

IUPAC3-deuterio-1-azabicyclo[2.2.2]octane
SMILES[2H]C1CN2CCC1CC2
InChIInChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2/i1D
InChIKeySBYHFKPVCBCYGV-MICDWDOJSA-N
MW112.19 g/mol
LogP1.10
Rot. Bonds

About 3-deuterio-1-azabicyclo[2.2.2]octane

3-deuterio-1-azabicyclo[2.2.2]octane (PubChem CID 122130521) has the molecular formula C7H13N and a molecular weight of 112.19 g/mol. Its IUPAC name is 3-deuterio-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-deuterio-1-azabicyclo[2.2.2]octane
PubChem CID122130521
Molecular FormulaC7H13N
Molecular Weight112.19 g/mol
Exact Mass112.11
IUPAC Name3-deuterio-1-azabicyclo[2.2.2]octane
SMILES[2H]C1CN2CCC1CC2
InChIInChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2/i1D
InChIKeySBYHFKPVCBCYGV-MICDWDOJSA-N
XLogP1.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.19
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-deuterio-1-azabicyclo[2.2.2]octane (CID 122130521) is 3-deuterio-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-deuterio-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-deuterio-1-azabicyclo[2.2.2]octane is [2H]C1CN2CCC1CC2.
What is the InChIKey of 3-deuterio-1-azabicyclo[2.2.2]octane?
The InChIKey is SBYHFKPVCBCYGV-MICDWDOJSA-N. The full InChI is InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2/i1D.
What are the key properties of 3-deuterio-1-azabicyclo[2.2.2]octane?
3-deuterio-1-azabicyclo[2.2.2]octane has a molecular weight of 112.19 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 122130521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).