1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one

C11H20N2O — CID 45110533

IUPAC1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one
SMILESCCCC(=O)N1CC2CCC(C1)NC2
InChIInChI=1S/C11H20N2O/c1-2-3-11(14)13-7-9-4-5-10(8-13)12-6-9/h9-10,12H,2-8H2,1H3
InChIKeyAZWOHHPDCIYGBB-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.00
Rot. Bonds2

About 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one

1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one (PubChem CID 45110533) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one
PubChem CID45110533
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one
SMILESCCCC(=O)N1CC2CCC(C1)NC2
InChIInChI=1S/C11H20N2O/c1-2-3-11(14)13-7-9-4-5-10(8-13)12-6-9/h9-10,12H,2-8H2,1H3
InChIKeyAZWOHHPDCIYGBB-UHFFFAOYSA-N
XLogP1.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one?
The IUPAC name of 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one (CID 45110533) is 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one.
What is the SMILES notation for 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one?
The canonical SMILES for 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one is CCCC(=O)N1CC2CCC(C1)NC2.
What is the InChIKey of 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one?
The InChIKey is AZWOHHPDCIYGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-2-3-11(14)13-7-9-4-5-10(8-13)12-6-9/h9-10,12H,2-8H2,1H3.
What are the key properties of 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one?
1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one has a molecular weight of 196.29 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-diazabicyclo[3.2.2]nonan-3-yl)butan-1-one is sourced from PubChem (CID 45110533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).