3-piperidin-1-ylbutanenitrile

C9H16N2 — CID 12040759

IUPAC3-piperidin-1-ylbutanenitrile
SMILESCC(CC#N)N1CCCCC1
InChIInChI=1S/C9H16N2/c1-9(5-6-10)11-7-3-2-4-8-11/h9H,2-5,7-8H2,1H3
InChIKeyARZHGISVFNEUQS-UHFFFAOYSA-N
MW152.24 g/mol
LogP1.77
Rot. Bonds2

About 3-piperidin-1-ylbutanenitrile

3-piperidin-1-ylbutanenitrile (PubChem CID 12040759) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-piperidin-1-ylbutanenitrile.

Molecular Properties

Compound Name3-piperidin-1-ylbutanenitrile
PubChem CID12040759
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name3-piperidin-1-ylbutanenitrile
SMILESCC(CC#N)N1CCCCC1
InChIInChI=1S/C9H16N2/c1-9(5-6-10)11-7-3-2-4-8-11/h9H,2-5,7-8H2,1H3
InChIKeyARZHGISVFNEUQS-UHFFFAOYSA-N
XLogP1.77
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylbutanenitrile?
The IUPAC name of 3-piperidin-1-ylbutanenitrile (CID 12040759) is 3-piperidin-1-ylbutanenitrile.
What is the SMILES notation for 3-piperidin-1-ylbutanenitrile?
The canonical SMILES for 3-piperidin-1-ylbutanenitrile is CC(CC#N)N1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylbutanenitrile?
The InChIKey is ARZHGISVFNEUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-9(5-6-10)11-7-3-2-4-8-11/h9H,2-5,7-8H2,1H3.
What are the key properties of 3-piperidin-1-ylbutanenitrile?
3-piperidin-1-ylbutanenitrile has a molecular weight of 152.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylbutanenitrile is sourced from PubChem (CID 12040759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).