[tert-butyl(dimethyl)silyl] 4-isocyanobenzoate

C14H19NO2Si — CID 88538948

IUPAC[tert-butyl(dimethyl)silyl] 4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C14H19NO2Si/c1-14(2,3)18(5,6)17-13(16)11-7-9-12(15-4)10-8-11/h7-10H,1-3,5-6H3
InChIKeyOAXJSIGZOCWARA-UHFFFAOYSA-N
MW261.40 g/mol
LogP4.40
Rot. Bonds2

About [tert-butyl(dimethyl)silyl] 4-isocyanobenzoate

[tert-butyl(dimethyl)silyl] 4-isocyanobenzoate (PubChem CID 88538948) has the molecular formula C14H19NO2Si and a molecular weight of 261.40 g/mol. Its IUPAC name is [tert-butyl(dimethyl)silyl] 4-isocyanobenzoate.

Molecular Properties

Compound Name[tert-butyl(dimethyl)silyl] 4-isocyanobenzoate
PubChem CID88538948
Molecular FormulaC14H19NO2Si
Molecular Weight261.40 g/mol
Exact Mass261.12
IUPAC Name[tert-butyl(dimethyl)silyl] 4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C14H19NO2Si/c1-14(2,3)18(5,6)17-13(16)11-7-9-12(15-4)10-8-11/h7-10H,1-3,5-6H3
InChIKeyOAXJSIGZOCWARA-UHFFFAOYSA-N
XLogP4.40
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [tert-butyl(dimethyl)silyl] 4-isocyanobenzoate?
The IUPAC name of [tert-butyl(dimethyl)silyl] 4-isocyanobenzoate (CID 88538948) is [tert-butyl(dimethyl)silyl] 4-isocyanobenzoate.
What is the SMILES notation for [tert-butyl(dimethyl)silyl] 4-isocyanobenzoate?
The canonical SMILES for [tert-butyl(dimethyl)silyl] 4-isocyanobenzoate is [C-]#[N+]c1ccc(C(=O)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [tert-butyl(dimethyl)silyl] 4-isocyanobenzoate?
The InChIKey is OAXJSIGZOCWARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2Si/c1-14(2,3)18(5,6)17-13(16)11-7-9-12(15-4)10-8-11/h7-10H,1-3,5-6H3.
What are the key properties of [tert-butyl(dimethyl)silyl] 4-isocyanobenzoate?
[tert-butyl(dimethyl)silyl] 4-isocyanobenzoate has a molecular weight of 261.40 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(dimethyl)silyl] 4-isocyanobenzoate is sourced from PubChem (CID 88538948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).