2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile

C13H22N2O — CID 68840806

IUPAC2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile
SMILESCCC(C#N)N1CC(=O)CCC1CC(C)C
InChIInChI=1S/C13H22N2O/c1-4-11(8-14)15-9-13(16)6-5-12(15)7-10(2)3/h10-12H,4-7,9H2,1-3H3
InChIKeyZMVCOEHBEKVSLI-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.37
Rot. Bonds4

About 2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile

2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile (PubChem CID 68840806) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile
PubChem CID68840806
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile
SMILESCCC(C#N)N1CC(=O)CCC1CC(C)C
InChIInChI=1S/C13H22N2O/c1-4-11(8-14)15-9-13(16)6-5-12(15)7-10(2)3/h10-12H,4-7,9H2,1-3H3
InChIKeyZMVCOEHBEKVSLI-UHFFFAOYSA-N
XLogP2.37
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile?
The IUPAC name of 2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile (CID 68840806) is 2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile.
What is the SMILES notation for 2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile?
The canonical SMILES for 2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile is CCC(C#N)N1CC(=O)CCC1CC(C)C.
What is the InChIKey of 2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile?
The InChIKey is ZMVCOEHBEKVSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-11(8-14)15-9-13(16)6-5-12(15)7-10(2)3/h10-12H,4-7,9H2,1-3H3.
What are the key properties of 2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile?
2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile has a molecular weight of 222.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropyl)-5-oxopiperidin-1-yl]butanenitrile is sourced from PubChem (CID 68840806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).