trimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate

C10H17NO3Si — CID 22297803

IUPACtrimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(N=C=O)CC1(C)C(=O)O[Si](C)(C)C
InChIInChI=1S/C10H17NO3Si/c1-9(6-10(9,2)11-7-12)8(13)14-15(3,4)5/h6H2,1-5H3
InChIKeyXSNXOMOXEBTPTJ-UHFFFAOYSA-N
MW227.34 g/mol
LogP1.87
Rot. Bonds3

About trimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate

trimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate (PubChem CID 22297803) has the molecular formula C10H17NO3Si and a molecular weight of 227.34 g/mol. Its IUPAC name is trimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate
PubChem CID22297803
Molecular FormulaC10H17NO3Si
Molecular Weight227.34 g/mol
Exact Mass227.10
IUPAC Nametrimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(N=C=O)CC1(C)C(=O)O[Si](C)(C)C
InChIInChI=1S/C10H17NO3Si/c1-9(6-10(9,2)11-7-12)8(13)14-15(3,4)5/h6H2,1-5H3
InChIKeyXSNXOMOXEBTPTJ-UHFFFAOYSA-N
XLogP1.87
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.34
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 trimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate (CID 22297803) is trimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate is CC1(N=C=O)CC1(C)C(=O)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is XSNXOMOXEBTPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3Si/c1-9(6-10(9,2)11-7-12)8(13)14-15(3,4)5/h6H2,1-5H3.
What are the key properties of trimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate?
trimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 227.34 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 2-isocyanato-1,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 22297803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).