1-but-3-en-2-ylpiperidine-4-carbonitrile

C10H16N2 — CID 62075341

IUPAC1-but-3-en-2-ylpiperidine-4-carbonitrile
SMILESC=CC(C)N1CCC(C#N)CC1
InChIInChI=1S/C10H16N2/c1-3-9(2)12-6-4-10(8-11)5-7-12/h3,9-10H,1,4-7H2,2H3
InChIKeyCVTMYRIMIJBHGQ-UHFFFAOYSA-N
MW164.25 g/mol
LogP1.80
Rot. Bonds2

About 1-but-3-en-2-ylpiperidine-4-carbonitrile

1-but-3-en-2-ylpiperidine-4-carbonitrile (PubChem CID 62075341) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 1-but-3-en-2-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-but-3-en-2-ylpiperidine-4-carbonitrile
PubChem CID62075341
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name1-but-3-en-2-ylpiperidine-4-carbonitrile
SMILESC=CC(C)N1CCC(C#N)CC1
InChIInChI=1S/C10H16N2/c1-3-9(2)12-6-4-10(8-11)5-7-12/h3,9-10H,1,4-7H2,2H3
InChIKeyCVTMYRIMIJBHGQ-UHFFFAOYSA-N
XLogP1.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-ylpiperidine-4-carbonitrile?
The IUPAC name of 1-but-3-en-2-ylpiperidine-4-carbonitrile (CID 62075341) is 1-but-3-en-2-ylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-but-3-en-2-ylpiperidine-4-carbonitrile?
The canonical SMILES for 1-but-3-en-2-ylpiperidine-4-carbonitrile is C=CC(C)N1CCC(C#N)CC1.
What is the InChIKey of 1-but-3-en-2-ylpiperidine-4-carbonitrile?
The InChIKey is CVTMYRIMIJBHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2/c1-3-9(2)12-6-4-10(8-11)5-7-12/h3,9-10H,1,4-7H2,2H3.
What are the key properties of 1-but-3-en-2-ylpiperidine-4-carbonitrile?
1-but-3-en-2-ylpiperidine-4-carbonitrile has a molecular weight of 164.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 62075341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).