3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile

C10H16N2O — CID 587646

IUPAC3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile
SMILESCN1CCC(=O)C(C)(CCC#N)C1
InChIInChI=1S/C10H16N2O/c1-10(5-3-6-11)8-12(2)7-4-9(10)13/h3-5,7-8H2,1-2H3
InChIKeyHFFWBLCKXHQQMR-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.20
Rot. Bonds2

About 3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile

3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile (PubChem CID 587646) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile
PubChem CID587646
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile
SMILESCN1CCC(=O)C(C)(CCC#N)C1
InChIInChI=1S/C10H16N2O/c1-10(5-3-6-11)8-12(2)7-4-9(10)13/h3-5,7-8H2,1-2H3
InChIKeyHFFWBLCKXHQQMR-UHFFFAOYSA-N
XLogP1.20
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile?
The IUPAC name of 3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile (CID 587646) is 3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile.
What is the SMILES notation for 3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile?
The canonical SMILES for 3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile is CN1CCC(=O)C(C)(CCC#N)C1.
What is the InChIKey of 3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile?
The InChIKey is HFFWBLCKXHQQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-10(5-3-6-11)8-12(2)7-4-9(10)13/h3-5,7-8H2,1-2H3.
What are the key properties of 3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile?
3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile has a molecular weight of 180.25 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-4-oxopiperidin-3-yl)propanenitrile is sourced from PubChem (CID 587646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).