2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile

C12H20N2O — CID 114593187

IUPAC2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile
SMILESCC1CC(C)C(C)N(C(=O)C(C)C#N)C1
InChIInChI=1S/C12H20N2O/c1-8-5-9(2)11(4)14(7-8)12(15)10(3)6-13/h8-11H,5,7H2,1-4H3
InChIKeyYANCFJIHMKNMQG-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.04
Rot. Bonds1

About 2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile

2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile (PubChem CID 114593187) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile
PubChem CID114593187
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile
SMILESCC1CC(C)C(C)N(C(=O)C(C)C#N)C1
InChIInChI=1S/C12H20N2O/c1-8-5-9(2)11(4)14(7-8)12(15)10(3)6-13/h8-11H,5,7H2,1-4H3
InChIKeyYANCFJIHMKNMQG-UHFFFAOYSA-N
XLogP2.04
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile?
The IUPAC name of 2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile (CID 114593187) is 2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile.
What is the SMILES notation for 2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile?
The canonical SMILES for 2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile is CC1CC(C)C(C)N(C(=O)C(C)C#N)C1.
What is the InChIKey of 2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile?
The InChIKey is YANCFJIHMKNMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-8-5-9(2)11(4)14(7-8)12(15)10(3)6-13/h8-11H,5,7H2,1-4H3.
What are the key properties of 2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile?
2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile has a molecular weight of 208.30 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(2,3,5-trimethylpiperidin-1-yl)propanenitrile is sourced from PubChem (CID 114593187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).