3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile

C12H17N3O — CID 601530

IUPAC3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile
SMILESCN1CCC(=O)C(CCC#N)(CCC#N)C1
InChIInChI=1S/C12H17N3O/c1-15-9-4-11(16)12(10-15,5-2-7-13)6-3-8-14/h2-6,9-10H2,1H3
InChIKeyLVAVWFQVORHBKF-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.48
Rot. Bonds4

About 3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile

3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile (PubChem CID 601530) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile
PubChem CID601530
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile
SMILESCN1CCC(=O)C(CCC#N)(CCC#N)C1
InChIInChI=1S/C12H17N3O/c1-15-9-4-11(16)12(10-15,5-2-7-13)6-3-8-14/h2-6,9-10H2,1H3
InChIKeyLVAVWFQVORHBKF-UHFFFAOYSA-N
XLogP1.48
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile?
The IUPAC name of 3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile (CID 601530) is 3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile.
What is the SMILES notation for 3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile?
The canonical SMILES for 3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile is CN1CCC(=O)C(CCC#N)(CCC#N)C1.
What is the InChIKey of 3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile?
The InChIKey is LVAVWFQVORHBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-15-9-4-11(16)12(10-15,5-2-7-13)6-3-8-14/h2-6,9-10H2,1H3.
What are the key properties of 3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile?
3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile has a molecular weight of 219.29 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyanoethyl)-1-methyl-4-oxopiperidin-3-yl]propanenitrile is sourced from PubChem (CID 601530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).