2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile

C13H21N3O — CID 79080270

IUPAC2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile
SMILESCN1C2CCC1CN(C(=O)C(C)(C)C#N)CC2
InChIInChI=1S/C13H21N3O/c1-13(2,9-14)12(17)16-7-6-10-4-5-11(8-16)15(10)3/h10-11H,4-8H2,1-3H3
InChIKeyCEWZMXNJDNMAHR-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.23
Rot. Bonds1

About 2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile

2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile (PubChem CID 79080270) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile
PubChem CID79080270
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile
SMILESCN1C2CCC1CN(C(=O)C(C)(C)C#N)CC2
InChIInChI=1S/C13H21N3O/c1-13(2,9-14)12(17)16-7-6-10-4-5-11(8-16)15(10)3/h10-11H,4-8H2,1-3H3
InChIKeyCEWZMXNJDNMAHR-UHFFFAOYSA-N
XLogP1.23
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile (CID 79080270) is 2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile is CN1C2CCC1CN(C(=O)C(C)(C)C#N)CC2.
What is the InChIKey of 2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile?
The InChIKey is CEWZMXNJDNMAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-13(2,9-14)12(17)16-7-6-10-4-5-11(8-16)15(10)3/h10-11H,4-8H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile?
2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile has a molecular weight of 235.33 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 79080270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).