4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one

C15H19Br2NO2Si — CID 140829624

IUPAC4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one
SMILESC[Si](C)(C)CCOCn1cc(Br)c2cc(Br)ccc2c1=O
InChIInChI=1S/C15H19Br2NO2Si/c1-21(2,3)7-6-20-10-18-9-14(17)13-8-11(16)4-5-12(13)15(18)19/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyGQUMBCUPZBECDF-UHFFFAOYSA-N
MW433.22 g/mol
LogP4.84
Rot. Bonds5

About 4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one

4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one (PubChem CID 140829624) has the molecular formula C15H19Br2NO2Si and a molecular weight of 433.22 g/mol. Its IUPAC name is 4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one.

Molecular Properties

Compound Name4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one
PubChem CID140829624
Molecular FormulaC15H19Br2NO2Si
Molecular Weight433.22 g/mol
Exact Mass430.96
IUPAC Name4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one
SMILESC[Si](C)(C)CCOCn1cc(Br)c2cc(Br)ccc2c1=O
InChIInChI=1S/C15H19Br2NO2Si/c1-21(2,3)7-6-20-10-18-9-14(17)13-8-11(16)4-5-12(13)15(18)19/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyGQUMBCUPZBECDF-UHFFFAOYSA-N
XLogP4.84
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.22
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium
CID 149418830
2-[(3-bromo-7-methoxypyrrolo[2,3-c]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 141388912
4-bromo-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one
CID 166524443
2-[(7-bromo-2,3-dihydro-1H-cyclopenta[b]indol-4-yl)methoxy]ethyl-trimethylsilane
CID 101222703
2-[(5-bromo-3-iodopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane
CID 59297026
2-[(3-bromo-5-fluoro-6-isocyanoindol-1-yl)methoxy]ethyl-trimethylsilane
CID 167375991
2-[(2-bromo-4-iodopyrrol-1-yl)methoxy]ethyl-trimethylsilane
CID 175083132
2-[[4-(5-bromo-1-ethylindol-3-yl)-3-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140874605
2-[[3-bromo-6-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 162491542
2-[(4-bromo-6-chloroindol-1-yl)methoxy]ethyl-trimethylsilane
CID 140807311
2-[5-bromo-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indol-1-yl]ethanol
CID 145066841
5-(2-hydroxyethyl)-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one
CID 167442852

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one?
The IUPAC name of 4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one (CID 140829624) is 4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one.
What is the SMILES notation for 4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one?
The canonical SMILES for 4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one is C[Si](C)(C)CCOCn1cc(Br)c2cc(Br)ccc2c1=O.
What is the InChIKey of 4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one?
The InChIKey is GQUMBCUPZBECDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO2Si/c1-21(2,3)7-6-20-10-18-9-14(17)13-8-11(16)4-5-12(13)15(18)19/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of 4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one?
4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one has a molecular weight of 433.22 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-2-(2-trimethylsilylethoxymethyl)isoquinolin-1-one is sourced from PubChem (CID 140829624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).