5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile

C13H20INOSi — CID 11089724

IUPAC5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile
SMILESCC1=CC=C(I)C(C)(C)C1(C#N)O[Si](C)(C)C
InChIInChI=1S/C13H20INOSi/c1-10-7-8-11(14)12(2,3)13(10,9-15)16-17(4,5)6/h7-8H,1-6H3
InChIKeyHFSZVXNOJFXCID-UHFFFAOYSA-N
MW361.30 g/mol
LogP4.41
Rot. Bonds2

About 5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile

5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile (PubChem CID 11089724) has the molecular formula C13H20INOSi and a molecular weight of 361.30 g/mol. Its IUPAC name is 5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile
PubChem CID11089724
Molecular FormulaC13H20INOSi
Molecular Weight361.30 g/mol
Exact Mass361.04
IUPAC Name5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile
SMILESCC1=CC=C(I)C(C)(C)C1(C#N)O[Si](C)(C)C
InChIInChI=1S/C13H20INOSi/c1-10-7-8-11(14)12(2,3)13(10,9-15)16-17(4,5)6/h7-8H,1-6H3
InChIKeyHFSZVXNOJFXCID-UHFFFAOYSA-N
XLogP4.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile (CID 11089724) is 5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile is CC1=CC=C(I)C(C)(C)C1(C#N)O[Si](C)(C)C.
What is the InChIKey of 5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is HFSZVXNOJFXCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20INOSi/c1-10-7-8-11(14)12(2,3)13(10,9-15)16-17(4,5)6/h7-8H,1-6H3.
What are the key properties of 5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile?
5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 361.30 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2,6,6-trimethyl-1-trimethylsilyloxycyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 11089724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).