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

C12H18N2O — CID 171938824

IUPAC3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile
SMILESCN1C2CCCC1CC(C(=O)CC#N)C2
InChIInChI=1S/C12H18N2O/c1-14-10-3-2-4-11(14)8-9(7-10)12(15)5-6-13/h9-11H,2-5,7-8H2,1H3
InChIKeyLSAGZWOXPFFVLF-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.73
Rot. Bonds2

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

3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile (PubChem CID 171938824) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile
PubChem CID171938824
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile
SMILESCN1C2CCCC1CC(C(=O)CC#N)C2
InChIInChI=1S/C12H18N2O/c1-14-10-3-2-4-11(14)8-9(7-10)12(15)5-6-13/h9-11H,2-5,7-8H2,1H3
InChIKeyLSAGZWOXPFFVLF-UHFFFAOYSA-N
XLogP1.73
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile (CID 171938824) is 3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile is CN1C2CCCC1CC(C(=O)CC#N)C2.
What is the InChIKey of 3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile?
The InChIKey is LSAGZWOXPFFVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-14-10-3-2-4-11(14)8-9(7-10)12(15)5-6-13/h9-11H,2-5,7-8H2,1H3.
What are the key properties of 3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile?
3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile has a molecular weight of 206.29 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 171938824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).