3-piperidin-1-ylbut-2-enenitrile

C9H14N2 — CID 66606369

IUPAC3-piperidin-1-ylbut-2-enenitrile
SMILESCC(=CC#N)N1CCCCC1
InChIInChI=1S/C9H14N2/c1-9(5-6-10)11-7-3-2-4-8-11/h5H,2-4,7-8H2,1H3
InChIKeySUUQHNCDAVOVCE-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.90
Rot. Bonds1

About 3-piperidin-1-ylbut-2-enenitrile

3-piperidin-1-ylbut-2-enenitrile (PubChem CID 66606369) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is 3-piperidin-1-ylbut-2-enenitrile.

Molecular Properties

Compound Name3-piperidin-1-ylbut-2-enenitrile
PubChem CID66606369
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name3-piperidin-1-ylbut-2-enenitrile
SMILESCC(=CC#N)N1CCCCC1
InChIInChI=1S/C9H14N2/c1-9(5-6-10)11-7-3-2-4-8-11/h5H,2-4,7-8H2,1H3
InChIKeySUUQHNCDAVOVCE-UHFFFAOYSA-N
XLogP1.90
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylbut-2-enenitrile?
The IUPAC name of 3-piperidin-1-ylbut-2-enenitrile (CID 66606369) is 3-piperidin-1-ylbut-2-enenitrile.
What is the SMILES notation for 3-piperidin-1-ylbut-2-enenitrile?
The canonical SMILES for 3-piperidin-1-ylbut-2-enenitrile is CC(=CC#N)N1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylbut-2-enenitrile?
The InChIKey is SUUQHNCDAVOVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2/c1-9(5-6-10)11-7-3-2-4-8-11/h5H,2-4,7-8H2,1H3.
What are the key properties of 3-piperidin-1-ylbut-2-enenitrile?
3-piperidin-1-ylbut-2-enenitrile has a molecular weight of 150.22 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylbut-2-enenitrile is sourced from PubChem (CID 66606369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).