2,5-diazabicyclo[4.1.1]octane

C6H12N2 — CID 84762047

IUPAC2,5-diazabicyclo[4.1.1]octane
SMILESC1CNC2CC(C2)N1
InChIInChI=1S/C6H12N2/c1-2-8-6-3-5(4-6)7-1/h5-8H,1-4H2
InChIKeySSDNNHBUXDMVJT-UHFFFAOYSA-N
MW112.18 g/mol
LogP-0.29
Rot. Bonds

About 2,5-diazabicyclo[4.1.1]octane

2,5-diazabicyclo[4.1.1]octane (PubChem CID 84762047) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 2,5-diazabicyclo[4.1.1]octane.

Molecular Properties

Compound Name2,5-diazabicyclo[4.1.1]octane
PubChem CID84762047
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name2,5-diazabicyclo[4.1.1]octane
SMILESC1CNC2CC(C2)N1
InChIInChI=1S/C6H12N2/c1-2-8-6-3-5(4-6)7-1/h5-8H,1-4H2
InChIKeySSDNNHBUXDMVJT-UHFFFAOYSA-N
XLogP-0.29
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 118210198
2-azabicyclo[5.1.1]nonane
CID 118209878
(5S,7R)-5,7-dimethyl-1,4-diazepane
CID 55288229
2,5-diazabicyclo[4.1.0]heptane;hydrochloride
CID 166597473
(1S,5R)-6-oxa-2-azabicyclo[3.2.1]octane
CID 176890089
(2S,3S)-2,3-dimethylpiperazine
CID 51614849
31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane
CID 90736283
2-oxa-4-azabicyclo[3.1.1]heptane
CID 148899268
6-methyl-2-azabicyclo[3.2.2]nonane
CID 163899527
7-thia-2-azabicyclo[3.3.1]nonane
CID 122672057
6-prop-2-enyl-2-azabicyclo[3.3.1]nonane
CID 174423271
tetrakis(2-methylimidazolidine);nickel
CID 171038649

Frequently Asked Questions

What is the IUPAC name of 2,5-diazabicyclo[4.1.1]octane?
The IUPAC name of 2,5-diazabicyclo[4.1.1]octane (CID 84762047) is 2,5-diazabicyclo[4.1.1]octane.
What is the SMILES notation for 2,5-diazabicyclo[4.1.1]octane?
The canonical SMILES for 2,5-diazabicyclo[4.1.1]octane is C1CNC2CC(C2)N1.
What is the InChIKey of 2,5-diazabicyclo[4.1.1]octane?
The InChIKey is SSDNNHBUXDMVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-2-8-6-3-5(4-6)7-1/h5-8H,1-4H2.
What are the key properties of 2,5-diazabicyclo[4.1.1]octane?
2,5-diazabicyclo[4.1.1]octane has a molecular weight of 112.18 g/mol, XLogP of -0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diazabicyclo[4.1.1]octane is sourced from PubChem (CID 84762047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).