3-isocyanato-1,1,2-trimethoxy-2-propylsilinane

C12H23NO4Si — CID 174394453

IUPAC3-isocyanato-1,1,2-trimethoxy-2-propylsilinane
SMILESCCCC1(OC)C(N=C=O)CCC[Si]1(OC)OC
InChIInChI=1S/C12H23NO4Si/c1-5-8-12(15-2)11(13-10-14)7-6-9-18(12,16-3)17-4/h11H,5-9H2,1-4H3
InChIKeySTEJSUFXSJYKCH-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.94
Rot. Bonds6

About 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane

3-isocyanato-1,1,2-trimethoxy-2-propylsilinane (PubChem CID 174394453) has the molecular formula C12H23NO4Si and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane.

Molecular Properties

Compound Name3-isocyanato-1,1,2-trimethoxy-2-propylsilinane
PubChem CID174394453
Molecular FormulaC12H23NO4Si
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name3-isocyanato-1,1,2-trimethoxy-2-propylsilinane
SMILESCCCC1(OC)C(N=C=O)CCC[Si]1(OC)OC
InChIInChI=1S/C12H23NO4Si/c1-5-8-12(15-2)11(13-10-14)7-6-9-18(12,16-3)17-4/h11H,5-9H2,1-4H3
InChIKeySTEJSUFXSJYKCH-UHFFFAOYSA-N
XLogP1.94
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane?
The IUPAC name of 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane (CID 174394453) is 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane.
What is the SMILES notation for 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane?
The canonical SMILES for 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane is CCCC1(OC)C(N=C=O)CCC[Si]1(OC)OC.
What is the InChIKey of 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane?
The InChIKey is STEJSUFXSJYKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4Si/c1-5-8-12(15-2)11(13-10-14)7-6-9-18(12,16-3)17-4/h11H,5-9H2,1-4H3.
What are the key properties of 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane?
3-isocyanato-1,1,2-trimethoxy-2-propylsilinane has a molecular weight of 273.40 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane is sourced from PubChem (CID 174394453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).