(E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile

C13H16ClNSi — CID 102401966

IUPAC(E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile
SMILESC/C(=C(/C#N)[Si](C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNSi/c1-10(13(9-15)16(2,3)4)11-5-7-12(14)8-6-11/h5-8H,1-4H3/b13-10+
InChIKeyOKRLXTIUKQMAAU-JLHYYAGUSA-N
MW249.82 g/mol
LogP4.51
Rot. Bonds2

About (E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile

(E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile (PubChem CID 102401966) has the molecular formula C13H16ClNSi and a molecular weight of 249.82 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile
PubChem CID102401966
Molecular FormulaC13H16ClNSi
Molecular Weight249.82 g/mol
Exact Mass249.07
IUPAC Name(E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile
SMILESC/C(=C(/C#N)[Si](C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNSi/c1-10(13(9-15)16(2,3)4)11-5-7-12(14)8-6-11/h5-8H,1-4H3/b13-10+
InChIKeyOKRLXTIUKQMAAU-JLHYYAGUSA-N
XLogP4.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.82
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile?
The IUPAC name of (E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile (CID 102401966) is (E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile is C/C(=C(/C#N)[Si](C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile?
The InChIKey is OKRLXTIUKQMAAU-JLHYYAGUSA-N. The full InChI is InChI=1S/C13H16ClNSi/c1-10(13(9-15)16(2,3)4)11-5-7-12(14)8-6-11/h5-8H,1-4H3/b13-10+.
What are the key properties of (E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile?
(E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile has a molecular weight of 249.82 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2-trimethylsilylbut-2-enenitrile is sourced from PubChem (CID 102401966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).