3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile

C13H19N3O — CID 606302

IUPAC3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile
SMILESCN1CC(CCC#N)C(=O)C(C)(CCC#N)C1
InChIInChI=1S/C13H19N3O/c1-13(6-4-8-15)10-16(2)9-11(12(13)17)5-3-7-14/h11H,3-6,9-10H2,1-2H3
InChIKeyARSPDUNBNCTXSK-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.73
Rot. Bonds4

About 3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile

3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile (PubChem CID 606302) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile
PubChem CID606302
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile
SMILESCN1CC(CCC#N)C(=O)C(C)(CCC#N)C1
InChIInChI=1S/C13H19N3O/c1-13(6-4-8-15)10-16(2)9-11(12(13)17)5-3-7-14/h11H,3-6,9-10H2,1-2H3
InChIKeyARSPDUNBNCTXSK-UHFFFAOYSA-N
XLogP1.73
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile?
The IUPAC name of 3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile (CID 606302) is 3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile.
What is the SMILES notation for 3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile?
The canonical SMILES for 3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile is CN1CC(CCC#N)C(=O)C(C)(CCC#N)C1.
What is the InChIKey of 3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile?
The InChIKey is ARSPDUNBNCTXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-13(6-4-8-15)10-16(2)9-11(12(13)17)5-3-7-14/h11H,3-6,9-10H2,1-2H3.
What are the key properties of 3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile?
3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile has a molecular weight of 233.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-cyanoethyl)-1,5-dimethyl-4-oxopiperidin-3-yl]propanenitrile is sourced from PubChem (CID 606302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).