3,6-diazabicyclo[3.1.1]heptane

C5H10N2 — CID 20581047

IUPAC3,6-diazabicyclo[3.1.1]heptane
SMILESC1NCC2CC1N2
InChIInChI=1S/C5H10N2/c1-4-2-6-3-5(1)7-4/h4-7H,1-3H2
InChIKeyYVHBSYTYLQYTOU-UHFFFAOYSA-N
MW98.15 g/mol
LogP-0.68
Rot. Bonds

About 3,6-diazabicyclo[3.1.1]heptane

3,6-diazabicyclo[3.1.1]heptane (PubChem CID 20581047) has the molecular formula C5H10N2 and a molecular weight of 98.15 g/mol. Its IUPAC name is 3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3,6-diazabicyclo[3.1.1]heptane
PubChem CID20581047
Molecular FormulaC5H10N2
Molecular Weight98.15 g/mol
Exact Mass98.08
IUPAC Name3,6-diazabicyclo[3.1.1]heptane
SMILESC1NCC2CC1N2
InChIInChI=1S/C5H10N2/c1-4-2-6-3-5(1)7-4/h4-7H,1-3H2
InChIKeyYVHBSYTYLQYTOU-UHFFFAOYSA-N
XLogP-0.68
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.15
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3,6-diazabicyclo[3.1.1]heptane (CID 20581047) is 3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3,6-diazabicyclo[3.1.1]heptane is C1NCC2CC1N2.
What is the InChIKey of 3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is YVHBSYTYLQYTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2/c1-4-2-6-3-5(1)7-4/h4-7H,1-3H2.
What are the key properties of 3,6-diazabicyclo[3.1.1]heptane?
3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 98.15 g/mol, XLogP of -0.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 20581047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).