3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile

C11H18N2O2 — CID 171952411

IUPAC3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile
SMILESCN1C2COCC1CC(O)(CCC#N)C2
InChIInChI=1S/C11H18N2O2/c1-13-9-5-11(14,3-2-4-12)6-10(13)8-15-7-9/h9-10,14H,2-3,5-8H2,1H3
InChIKeyCDWZKFGZKOZFCO-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.51
Rot. Bonds2

About 3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile

3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile (PubChem CID 171952411) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile.

Molecular Properties

Compound Name3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile
PubChem CID171952411
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile
SMILESCN1C2COCC1CC(O)(CCC#N)C2
InChIInChI=1S/C11H18N2O2/c1-13-9-5-11(14,3-2-4-12)6-10(13)8-15-7-9/h9-10,14H,2-3,5-8H2,1H3
InChIKeyCDWZKFGZKOZFCO-UHFFFAOYSA-N
XLogP0.51
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile?
The IUPAC name of 3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile (CID 171952411) is 3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile.
What is the SMILES notation for 3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile?
The canonical SMILES for 3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile is CN1C2COCC1CC(O)(CCC#N)C2.
What is the InChIKey of 3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile?
The InChIKey is CDWZKFGZKOZFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-13-9-5-11(14,3-2-4-12)6-10(13)8-15-7-9/h9-10,14H,2-3,5-8H2,1H3.
What are the key properties of 3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile?
3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile has a molecular weight of 210.28 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile is sourced from PubChem (CID 171952411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).