4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile

C14H14N2Se — CID 11833091

IUPAC4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=[Se])N2CCCC2)cc1
InChIInChI=1S/C14H14N2Se/c15-11-13-5-3-12(4-6-13)7-8-14(17)16-9-1-2-10-16/h3-8H,1-2,9-10H2/b8-7+
InChIKeyAEGXBEGGZPZIFF-BQYQJAHWSA-N
MW289.24 g/mol
LogP1.97
Rot. Bonds3

About 4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile

4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile (PubChem CID 11833091) has the molecular formula C14H14N2Se and a molecular weight of 289.24 g/mol. Its IUPAC name is 4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile
PubChem CID11833091
Molecular FormulaC14H14N2Se
Molecular Weight289.24 g/mol
Exact Mass290.03
IUPAC Name4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=[Se])N2CCCC2)cc1
InChIInChI=1S/C14H14N2Se/c15-11-13-5-3-12(4-6-13)7-8-14(17)16-9-1-2-10-16/h3-8H,1-2,9-10H2/b8-7+
InChIKeyAEGXBEGGZPZIFF-BQYQJAHWSA-N
XLogP1.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile (CID 11833091) is 4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile is N#Cc1ccc(/C=C/C(=[Se])N2CCCC2)cc1.
What is the InChIKey of 4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile?
The InChIKey is AEGXBEGGZPZIFF-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14N2Se/c15-11-13-5-3-12(4-6-13)7-8-14(17)16-9-1-2-10-16/h3-8H,1-2,9-10H2/b8-7+.
What are the key properties of 4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile?
4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile has a molecular weight of 289.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-pyrrolidin-1-yl-3-selanylideneprop-1-enyl]benzonitrile is sourced from PubChem (CID 11833091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).