1,4,6-oxadiazocane

C5H12N2O — CID 54001170

IUPAC1,4,6-oxadiazocane
SMILESC1COCCNCN1
InChIInChI=1S/C5H12N2O/c1-3-8-4-2-7-5-6-1/h6-7H,1-5H2
InChIKeyKLSIZIUKNIAUPB-UHFFFAOYSA-N
MW116.16 g/mol
LogP-0.85
Rot. Bonds

About 1,4,6-oxadiazocane

1,4,6-oxadiazocane (PubChem CID 54001170) has the molecular formula C5H12N2O and a molecular weight of 116.16 g/mol. Its IUPAC name is 1,4,6-oxadiazocane.

Molecular Properties

Compound Name1,4,6-oxadiazocane
PubChem CID54001170
Molecular FormulaC5H12N2O
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name1,4,6-oxadiazocane
SMILESC1COCCNCN1
InChIInChI=1S/C5H12N2O/c1-3-8-4-2-7-5-6-1/h6-7H,1-5H2
InChIKeyKLSIZIUKNIAUPB-UHFFFAOYSA-N
XLogP-0.85
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,6-oxadiazocane?
The IUPAC name of 1,4,6-oxadiazocane (CID 54001170) is 1,4,6-oxadiazocane.
What is the SMILES notation for 1,4,6-oxadiazocane?
The canonical SMILES for 1,4,6-oxadiazocane is C1COCCNCN1.
What is the InChIKey of 1,4,6-oxadiazocane?
The InChIKey is KLSIZIUKNIAUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-3-8-4-2-7-5-6-1/h6-7H,1-5H2.
What are the key properties of 1,4,6-oxadiazocane?
1,4,6-oxadiazocane has a molecular weight of 116.16 g/mol, XLogP of -0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-oxadiazocane is sourced from PubChem (CID 54001170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).