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

C10H14N2O2 — CID 171938832

IUPAC3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C10H14N2O2/c11-2-1-10(13)7-3-8-5-14-6-9(4-7)12-8/h7-9,12H,1,3-6H2
InChIKeyBTOUDBKKSYJKAK-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.24
Rot. Bonds2

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

3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile (PubChem CID 171938832) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile
PubChem CID171938832
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C10H14N2O2/c11-2-1-10(13)7-3-8-5-14-6-9(4-7)12-8/h7-9,12H,1,3-6H2
InChIKeyBTOUDBKKSYJKAK-UHFFFAOYSA-N
XLogP0.24
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile (CID 171938832) is 3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile is N#CCC(=O)C1CC2COCC(C1)N2.
What is the InChIKey of 3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile?
The InChIKey is BTOUDBKKSYJKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c11-2-1-10(13)7-3-8-5-14-6-9(4-7)12-8/h7-9,12H,1,3-6H2.
What are the key properties of 3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile?
3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile has a molecular weight of 194.23 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-oxopropanenitrile is sourced from PubChem (CID 171938832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).