3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile

C13H17BrClNOSi — CID 167723783

IUPAC3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)Oc1c(Cl)cc(C#N)cc1Br
InChIInChI=1S/C13H17BrClNOSi/c1-13(2,3)18(4,5)17-12-10(14)6-9(8-16)7-11(12)15/h6-7H,1-5H3
InChIKeyQWCFYEMBTIAQOH-UHFFFAOYSA-N
MW346.73 g/mol
LogP5.36
Rot. Bonds2

About 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile

3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile (PubChem CID 167723783) has the molecular formula C13H17BrClNOSi and a molecular weight of 346.73 g/mol. Its IUPAC name is 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile
PubChem CID167723783
Molecular FormulaC13H17BrClNOSi
Molecular Weight346.73 g/mol
Exact Mass345.00
IUPAC Name3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile
SMILESCC(C)(C)[Si](C)(C)Oc1c(Cl)cc(C#N)cc1Br
InChIInChI=1S/C13H17BrClNOSi/c1-13(2,3)18(4,5)17-12-10(14)6-9(8-16)7-11(12)15/h6-7H,1-5H3
InChIKeyQWCFYEMBTIAQOH-UHFFFAOYSA-N
XLogP5.36
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.73
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-6-chloro-4-fluorophenoxy)-tert-butyl-dimethylsilane
CID 167721480
3,4-dibromo-5-chlorobenzonitrile
CID 169336449
3-[tert-butyl(dimethyl)silyl]oxy-4-fluorobenzonitrile
CID 167718613
[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-chlorophenoxy]-tert-butyl-dimethylsilane
CID 11168019
4-[tert-butyl(dimethyl)silyl]oxy-3-iodobenzonitrile
CID 167726448
4-(5-bromo-4-propan-2-ylpyrimidin-2-yl)oxy-3,5-dichlorobenzonitrile
CID 169021699
3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile
CID 91685887
6-bromo-4-chlorodibenzofuran-2-carbonitrile
CID 155763683
4-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylbenzonitrile
CID 134847052
3,5-dichloro-4-(2-methoxyethoxy)benzonitrile
CID 164888287
4-bromonaphthalene-2-carbonitrile
CID 53485698
3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168584012

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile?
The IUPAC name of 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile (CID 167723783) is 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile.
What is the SMILES notation for 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile?
The canonical SMILES for 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile is CC(C)(C)[Si](C)(C)Oc1c(Cl)cc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile?
The InChIKey is QWCFYEMBTIAQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNOSi/c1-13(2,3)18(4,5)17-12-10(14)6-9(8-16)7-11(12)15/h6-7H,1-5H3.
What are the key properties of 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile?
3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile has a molecular weight of 346.73 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzonitrile is sourced from PubChem (CID 167723783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).