1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane

C15H21BrClNO2Si — CID 59377870

IUPAC1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane
SMILESCC(O[Si](C)(C)C(C)(C)C)c1cc(N=C=O)c(Br)cc1Cl
InChIInChI=1S/C15H21BrClNO2Si/c1-10(20-21(5,6)15(2,3)4)11-7-14(18-9-19)12(16)8-13(11)17/h7-8,10H,1-6H3
InChIKeyHGJMPKLQYLZXAQ-UHFFFAOYSA-N
MW390.78 g/mol
LogP6.15
Rot. Bonds4

About 1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane

1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane (PubChem CID 59377870) has the molecular formula C15H21BrClNO2Si and a molecular weight of 390.78 g/mol. Its IUPAC name is 1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane
PubChem CID59377870
Molecular FormulaC15H21BrClNO2Si
Molecular Weight390.78 g/mol
Exact Mass389.02
IUPAC Name1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane
SMILESCC(O[Si](C)(C)C(C)(C)C)c1cc(N=C=O)c(Br)cc1Cl
InChIInChI=1S/C15H21BrClNO2Si/c1-10(20-21(5,6)15(2,3)4)11-7-14(18-9-19)12(16)8-13(11)17/h7-8,10H,1-6H3
InChIKeyHGJMPKLQYLZXAQ-UHFFFAOYSA-N
XLogP6.15
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.78
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane?
The IUPAC name of 1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane (CID 59377870) is 1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane is CC(O[Si](C)(C)C(C)(C)C)c1cc(N=C=O)c(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane?
The InChIKey is HGJMPKLQYLZXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO2Si/c1-10(20-21(5,6)15(2,3)4)11-7-14(18-9-19)12(16)8-13(11)17/h7-8,10H,1-6H3.
What are the key properties of 1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane?
1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane has a molecular weight of 390.78 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chloro-5-isocyanatophenyl)ethoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 59377870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).