6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile

C13H20N2O2 — CID 171937811

IUPAC6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile
SMILESN#CCCCCC(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C13H20N2O2/c14-5-3-1-2-4-13(16)10-6-11-8-17-9-12(7-10)15-11/h10-12,15H,1-4,6-9H2
InChIKeyUWJSBJNWFOHUEO-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.41
Rot. Bonds5

About 6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile

6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile (PubChem CID 171937811) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile.

Molecular Properties

Compound Name6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile
PubChem CID171937811
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile
SMILESN#CCCCCC(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C13H20N2O2/c14-5-3-1-2-4-13(16)10-6-11-8-17-9-12(7-10)15-11/h10-12,15H,1-4,6-9H2
InChIKeyUWJSBJNWFOHUEO-UHFFFAOYSA-N
XLogP1.41
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-Fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one
CID 171938032
5-Fluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
CID 171938712
5,5,5-Trifluoro-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
CID 171950150
1-(3-Oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 130416280
2-Methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one
CID 171938878
3-Oxa-9-azabicyclo[3.3.1]nonan-7-yl(oxan-4-yl)methanone
CID 171937667
Cyclohexyl(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171937715
2-Cyclopentyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171937739
3-(Dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one
CID 171937786
6-(9-Methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile
CID 171937812
5-Methoxy-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pentan-1-one
CID 171937836
5-Methyl-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)hexan-1-one
CID 171937910

Frequently Asked Questions

What is the IUPAC name of 6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile?
The IUPAC name of 6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile (CID 171937811) is 6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile.
What is the SMILES notation for 6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile?
The canonical SMILES for 6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile is N#CCCCCC(=O)C1CC2COCC(C1)N2.
What is the InChIKey of 6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile?
The InChIKey is UWJSBJNWFOHUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c14-5-3-1-2-4-13(16)10-6-11-8-17-9-12(7-10)15-11/h10-12,15H,1-4,6-9H2.
What are the key properties of 6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile?
6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile has a molecular weight of 236.31 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile is sourced from PubChem (CID 171937811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).