4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile

C13H22N2 — CID 162135301

IUPAC4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile
SMILESCC(CC#N)CN1CC2CCC(CC2)C1
InChIInChI=1S/C13H22N2/c1-11(6-7-14)8-15-9-12-2-3-13(10-15)5-4-12/h11-13H,2-6,8-10H2,1H3
InChIKeyHJPKAXCCMTXNRO-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.66
Rot. Bonds3

About 4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile

4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile (PubChem CID 162135301) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile.

Molecular Properties

Compound Name4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile
PubChem CID162135301
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile
SMILESCC(CC#N)CN1CC2CCC(CC2)C1
InChIInChI=1S/C13H22N2/c1-11(6-7-14)8-15-9-12-2-3-13(10-15)5-4-12/h11-13H,2-6,8-10H2,1H3
InChIKeyHJPKAXCCMTXNRO-UHFFFAOYSA-N
XLogP2.66
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile?
The IUPAC name of 4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile (CID 162135301) is 4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile.
What is the SMILES notation for 4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile?
The canonical SMILES for 4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile is CC(CC#N)CN1CC2CCC(CC2)C1.
What is the InChIKey of 4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile?
The InChIKey is HJPKAXCCMTXNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-11(6-7-14)8-15-9-12-2-3-13(10-15)5-4-12/h11-13H,2-6,8-10H2,1H3.
What are the key properties of 4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile?
4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile has a molecular weight of 206.33 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methylbutanenitrile is sourced from PubChem (CID 162135301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).