1,6-diazabicyclo[4.4.1]undecan-11-one

C9H16N2O — CID 70385964

IUPAC1,6-diazabicyclo[4.4.1]undecan-11-one
SMILESO=C1N2CCCCN1CCCC2
InChIInChI=1S/C9H16N2O/c12-9-10-5-1-2-6-11(9)8-4-3-7-10/h1-8H2
InChIKeyWXCJJMUXWYRCJA-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.30
Rot. Bonds

About 1,6-diazabicyclo[4.4.1]undecan-11-one

1,6-diazabicyclo[4.4.1]undecan-11-one (PubChem CID 70385964) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1,6-diazabicyclo[4.4.1]undecan-11-one.

Molecular Properties

Compound Name1,6-diazabicyclo[4.4.1]undecan-11-one
PubChem CID70385964
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1,6-diazabicyclo[4.4.1]undecan-11-one
SMILESO=C1N2CCCCN1CCCC2
InChIInChI=1S/C9H16N2O/c12-9-10-5-1-2-6-11(9)8-4-3-7-10/h1-8H2
InChIKeyWXCJJMUXWYRCJA-UHFFFAOYSA-N
XLogP1.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,6-diazabicyclo[4.4.1]undecan-11-one?
The IUPAC name of 1,6-diazabicyclo[4.4.1]undecan-11-one (CID 70385964) is 1,6-diazabicyclo[4.4.1]undecan-11-one.
What is the SMILES notation for 1,6-diazabicyclo[4.4.1]undecan-11-one?
The canonical SMILES for 1,6-diazabicyclo[4.4.1]undecan-11-one is O=C1N2CCCCN1CCCC2.
What is the InChIKey of 1,6-diazabicyclo[4.4.1]undecan-11-one?
The InChIKey is WXCJJMUXWYRCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c12-9-10-5-1-2-6-11(9)8-4-3-7-10/h1-8H2.
What are the key properties of 1,6-diazabicyclo[4.4.1]undecan-11-one?
1,6-diazabicyclo[4.4.1]undecan-11-one has a molecular weight of 168.24 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diazabicyclo[4.4.1]undecan-11-one is sourced from PubChem (CID 70385964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).