3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile

C15H18N2 — CID 10242819

IUPAC3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile
SMILESC=CCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIInChI=1S/C15H18N2/c1-2-8-17-9-4-7-15(12-17)14-6-3-5-13(10-14)11-16/h2-3,5-6,10,15H,1,4,7-9,12H2/t15-/m1/s1
InChIKeyLWSMSVQQKULODQ-OAHLLOKOSA-N
MW226.32 g/mol
LogP2.92
Rot. Bonds3

About 3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile

3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile (PubChem CID 10242819) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile
PubChem CID10242819
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile
SMILESC=CCN1CCC[C@@H](c2cccc(C#N)c2)C1
InChIInChI=1S/C15H18N2/c1-2-8-17-9-4-7-15(12-17)14-6-3-5-13(10-14)11-16/h2-3,5-6,10,15H,1,4,7-9,12H2/t15-/m1/s1
InChIKeyLWSMSVQQKULODQ-OAHLLOKOSA-N
XLogP2.92
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.92
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 3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile?
The IUPAC name of 3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile (CID 10242819) is 3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile.
What is the SMILES notation for 3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile?
The canonical SMILES for 3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile is C=CCN1CCC[C@@H](c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile?
The InChIKey is LWSMSVQQKULODQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H18N2/c1-2-8-17-9-4-7-15(12-17)14-6-3-5-13(10-14)11-16/h2-3,5-6,10,15H,1,4,7-9,12H2/t15-/m1/s1.
What are the key properties of 3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile?
3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile has a molecular weight of 226.32 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-prop-2-enylpiperidin-3-yl]benzonitrile is sourced from PubChem (CID 10242819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).