1,3-diazabicyclo[2.2.1]heptane

C5H10N2 — CID 19908228

IUPAC1,3-diazabicyclo[2.2.1]heptane
SMILESC1CN2CNC1C2
InChIInChI=1S/C5H10N2/c1-2-7-3-5(1)6-4-7/h5-6H,1-4H2
InChIKeyDUXAVVSOUJIVFH-UHFFFAOYSA-N
MW98.15 g/mol
LogP-0.38
Rot. Bonds

About 1,3-diazabicyclo[2.2.1]heptane

1,3-diazabicyclo[2.2.1]heptane (PubChem CID 19908228) has the molecular formula C5H10N2 and a molecular weight of 98.15 g/mol. Its IUPAC name is 1,3-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1,3-diazabicyclo[2.2.1]heptane
PubChem CID19908228
Molecular FormulaC5H10N2
Molecular Weight98.15 g/mol
Exact Mass98.08
IUPAC Name1,3-diazabicyclo[2.2.1]heptane
SMILESC1CN2CNC1C2
InChIInChI=1S/C5H10N2/c1-2-7-3-5(1)6-4-7/h5-6H,1-4H2
InChIKeyDUXAVVSOUJIVFH-UHFFFAOYSA-N
XLogP-0.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.15
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-diazabicyclo[2.2.1]heptane?
The IUPAC name of 1,3-diazabicyclo[2.2.1]heptane (CID 19908228) is 1,3-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 1,3-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 1,3-diazabicyclo[2.2.1]heptane is C1CN2CNC1C2.
What is the InChIKey of 1,3-diazabicyclo[2.2.1]heptane?
The InChIKey is DUXAVVSOUJIVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2/c1-2-7-3-5(1)6-4-7/h5-6H,1-4H2.
What are the key properties of 1,3-diazabicyclo[2.2.1]heptane?
1,3-diazabicyclo[2.2.1]heptane has a molecular weight of 98.15 g/mol, XLogP of -0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 19908228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).