3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile

C11H17N3O — CID 79170986

IUPAC3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile
SMILESCN1C2CCC1CN(C(=O)CC#N)CC2
InChIInChI=1S/C11H17N3O/c1-13-9-2-3-10(13)8-14(7-5-9)11(15)4-6-12/h9-10H,2-5,7-8H2,1H3
InChIKeyXKPVLQGEVZYERR-UHFFFAOYSA-N
MW207.28 g/mol
LogP0.60
Rot. Bonds1

About 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile

3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile (PubChem CID 79170986) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile
PubChem CID79170986
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile
SMILESCN1C2CCC1CN(C(=O)CC#N)CC2
InChIInChI=1S/C11H17N3O/c1-13-9-2-3-10(13)8-14(7-5-9)11(15)4-6-12/h9-10H,2-5,7-8H2,1H3
InChIKeyXKPVLQGEVZYERR-UHFFFAOYSA-N
XLogP0.60
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile (CID 79170986) is 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile is CN1C2CCC1CN(C(=O)CC#N)CC2.
What is the InChIKey of 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile?
The InChIKey is XKPVLQGEVZYERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-13-9-2-3-10(13)8-14(7-5-9)11(15)4-6-12/h9-10H,2-5,7-8H2,1H3.
What are the key properties of 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile?
3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile has a molecular weight of 207.28 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 79170986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).