3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile

C9H12N2O2 — CID 130701717

IUPAC3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC2COC(C2)C1
InChIInChI=1S/C9H12N2O2/c10-2-1-9(12)11-4-7-3-8(5-11)13-6-7/h7-8H,1,3-6H2
InChIKeyMPFOXIXEXMUCST-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.15
Rot. Bonds1

About 3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile

3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile (PubChem CID 130701717) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile
PubChem CID130701717
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile
SMILESN#CCC(=O)N1CC2COC(C2)C1
InChIInChI=1S/C9H12N2O2/c10-2-1-9(12)11-4-7-3-8(5-11)13-6-7/h7-8H,1,3-6H2
InChIKeyMPFOXIXEXMUCST-UHFFFAOYSA-N
XLogP0.15
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile (CID 130701717) is 3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile is N#CCC(=O)N1CC2COC(C2)C1.
What is the InChIKey of 3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile?
The InChIKey is MPFOXIXEXMUCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-2-1-9(12)11-4-7-3-8(5-11)13-6-7/h7-8H,1,3-6H2.
What are the key properties of 3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile?
3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile has a molecular weight of 180.21 g/mol, XLogP of 0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 130701717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).