[6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane

C13H22BrIOSi — CID 142642737

IUPAC[6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1C=CC=CC1(I)CBr
InChIInChI=1S/C13H22BrIOSi/c1-12(2,3)17(4,5)16-11-8-6-7-9-13(11,15)10-14/h6-9,11H,10H2,1-5H3
InChIKeyBOWKNGTVAJZTRX-UHFFFAOYSA-N
MW429.21 g/mol
LogP5.07
Rot. Bonds3

About [6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane

[6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 142642737) has the molecular formula C13H22BrIOSi and a molecular weight of 429.21 g/mol. Its IUPAC name is [6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID142642737
Molecular FormulaC13H22BrIOSi
Molecular Weight429.21 g/mol
Exact Mass427.97
IUPAC Name[6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1C=CC=CC1(I)CBr
InChIInChI=1S/C13H22BrIOSi/c1-12(2,3)17(4,5)16-11-8-6-7-9-13(11,15)10-14/h6-9,11H,10H2,1-5H3
InChIKeyBOWKNGTVAJZTRX-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.21
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane (CID 142642737) is [6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC1C=CC=CC1(I)CBr.
What is the InChIKey of [6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is BOWKNGTVAJZTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrIOSi/c1-12(2,3)17(4,5)16-11-8-6-7-9-13(11,15)10-14/h6-9,11H,10H2,1-5H3.
What are the key properties of [6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane?
[6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 429.21 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(bromomethyl)-6-iodocyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 142642737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).