4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile

C13H18INOSi — CID 167726448

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C#N)cc1I
InChIInChI=1S/C13H18INOSi/c1-13(2,3)17(4,5)16-12-7-6-10(9-15)8-11(12)14/h6-8H,1-5H3
InChIKeyVFNPHTCVFBQCAW-UHFFFAOYSA-N
MW359.28 g/mol
LogP4.55
Rot. Bonds2

About 4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile

4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile (PubChem CID 167726448) has the molecular formula C13H18INOSi and a molecular weight of 359.28 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile
PubChem CID167726448
Molecular FormulaC13H18INOSi
Molecular Weight359.28 g/mol
Exact Mass359.02
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C#N)cc1I
InChIInChI=1S/C13H18INOSi/c1-13(2,3)17(4,5)16-12-7-6-10(9-15)8-11(12)14/h6-8H,1-5H3
InChIKeyVFNPHTCVFBQCAW-UHFFFAOYSA-N
XLogP4.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[tert-butyl(dimethyl)silyl]oxy-4-fluorobenzonitrile
CID 167718613
tert-butyl-dimethyl-[4,5,8-tris[[tert-butyl(dimethyl)silyl]oxy]naphthalen-1-yl]oxysilane
CID 10604266
4-tert-butyl-3-iodobenzonitrile
CID 58989887
3-iodo-4-(4-methoxyphenoxy)benzonitrile
CID 134929807
tert-butyl-(2,4-difluorophenoxy)-dimethylsilane
CID 14811687
3-tert-butylperoxy-4-iodobenzonitrile;ethane
CID 174913972
3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile
CID 167723783
3-bromo-4-iodobenzonitrile
CID 26598355
3-[[tert-butyl(dimethyl)silyl]oxymethyl]benzonitrile
CID 22050298
3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-4-formylbenzonitrile
CID 166136317
tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-4,5-bis[2-(4-methoxyphenyl)ethynyl]phenoxy]-dimethylsilane
CID 101475074
tert-butyl 5-cyano-2-iodobenzoate
CID 57468510

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile (CID 167726448) is 4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile is CC(C)(C)[Si](C)(C)Oc1ccc(C#N)cc1I.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile?
The InChIKey is VFNPHTCVFBQCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INOSi/c1-13(2,3)17(4,5)16-12-7-6-10(9-15)8-11(12)14/h6-8H,1-5H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile?
4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile has a molecular weight of 359.28 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile is sourced from PubChem (CID 167726448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).