3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile

C11H16N2O2 — CID 121202267

IUPAC3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
SMILESCCOC1C2CC1CN(C(=O)CC#N)C2
InChIInChI=1S/C11H16N2O2/c1-2-15-11-8-5-9(11)7-13(6-8)10(14)3-4-12/h8-9,11H,2-3,5-7H2,1H3
InChIKeyNGGGULUMECYSGP-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.78
Rot. Bonds3

About 3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile

3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile (PubChem CID 121202267) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
PubChem CID121202267
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile
SMILESCCOC1C2CC1CN(C(=O)CC#N)C2
InChIInChI=1S/C11H16N2O2/c1-2-15-11-8-5-9(11)7-13(6-8)10(14)3-4-12/h8-9,11H,2-3,5-7H2,1H3
InChIKeyNGGGULUMECYSGP-UHFFFAOYSA-N
XLogP0.78
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile (CID 121202267) is 3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile is CCOC1C2CC1CN(C(=O)CC#N)C2.
What is the InChIKey of 3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile?
The InChIKey is NGGGULUMECYSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-15-11-8-5-9(11)7-13(6-8)10(14)3-4-12/h8-9,11H,2-3,5-7H2,1H3.
What are the key properties of 3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile?
3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile has a molecular weight of 208.26 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-3-azabicyclo[3.1.1]heptan-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 121202267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).