4-(2-prop-2-enylpiperidin-1-yl)butanenitrile

C12H20N2 — CID 70434820

IUPAC4-(2-prop-2-enylpiperidin-1-yl)butanenitrile
SMILESC=CCC1CCCCN1CCCC#N
InChIInChI=1S/C12H20N2/c1-2-7-12-8-3-5-10-14(12)11-6-4-9-13/h2,12H,1,3-8,10-11H2
InChIKeyYFESEJZBDMCCTA-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.72
Rot. Bonds5

About 4-(2-prop-2-enylpiperidin-1-yl)butanenitrile

4-(2-prop-2-enylpiperidin-1-yl)butanenitrile (PubChem CID 70434820) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 4-(2-prop-2-enylpiperidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(2-prop-2-enylpiperidin-1-yl)butanenitrile
PubChem CID70434820
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name4-(2-prop-2-enylpiperidin-1-yl)butanenitrile
SMILESC=CCC1CCCCN1CCCC#N
InChIInChI=1S/C12H20N2/c1-2-7-12-8-3-5-10-14(12)11-6-4-9-13/h2,12H,1,3-8,10-11H2
InChIKeyYFESEJZBDMCCTA-UHFFFAOYSA-N
XLogP2.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-prop-2-enylpiperidin-1-yl)butanenitrile?
The IUPAC name of 4-(2-prop-2-enylpiperidin-1-yl)butanenitrile (CID 70434820) is 4-(2-prop-2-enylpiperidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(2-prop-2-enylpiperidin-1-yl)butanenitrile?
The canonical SMILES for 4-(2-prop-2-enylpiperidin-1-yl)butanenitrile is C=CCC1CCCCN1CCCC#N.
What is the InChIKey of 4-(2-prop-2-enylpiperidin-1-yl)butanenitrile?
The InChIKey is YFESEJZBDMCCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-2-7-12-8-3-5-10-14(12)11-6-4-9-13/h2,12H,1,3-8,10-11H2.
What are the key properties of 4-(2-prop-2-enylpiperidin-1-yl)butanenitrile?
4-(2-prop-2-enylpiperidin-1-yl)butanenitrile has a molecular weight of 192.31 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-prop-2-enylpiperidin-1-yl)butanenitrile is sourced from PubChem (CID 70434820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).