3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile

C16H22ClNOSi — CID 66761197

IUPAC3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile
SMILESCC(C)(C)[Si](C)(C)OCc1cc(C=CC#N)ccc1Cl
InChIInChI=1S/C16H22ClNOSi/c1-16(2,3)20(4,5)19-12-14-11-13(7-6-10-18)8-9-15(14)17/h6-9,11H,12H2,1-5H3
InChIKeyARZKNMCSCRSWLM-UHFFFAOYSA-N
MW307.90 g/mol
LogP5.40
Rot. Bonds4

About 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile

3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile (PubChem CID 66761197) has the molecular formula C16H22ClNOSi and a molecular weight of 307.90 g/mol. Its IUPAC name is 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile
PubChem CID66761197
Molecular FormulaC16H22ClNOSi
Molecular Weight307.90 g/mol
Exact Mass307.12
IUPAC Name3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile
SMILESCC(C)(C)[Si](C)(C)OCc1cc(C=CC#N)ccc1Cl
InChIInChI=1S/C16H22ClNOSi/c1-16(2,3)20(4,5)19-12-14-11-13(7-6-10-18)8-9-15(14)17/h6-9,11H,12H2,1-5H3
InChIKeyARZKNMCSCRSWLM-UHFFFAOYSA-N
XLogP5.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.90
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile?
The IUPAC name of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile (CID 66761197) is 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile?
The canonical SMILES for 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile is CC(C)(C)[Si](C)(C)OCc1cc(C=CC#N)ccc1Cl.
What is the InChIKey of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile?
The InChIKey is ARZKNMCSCRSWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOSi/c1-16(2,3)20(4,5)19-12-14-11-13(7-6-10-18)8-9-15(14)17/h6-9,11H,12H2,1-5H3.
What are the key properties of 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile?
3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile has a molecular weight of 307.90 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chlorophenyl]prop-2-enenitrile is sourced from PubChem (CID 66761197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).