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

C12H27NO4Si2 — CID 174527214

IUPAC3-isocyanato-1,1,2-trimethoxy-2-propylsilinane;silane
SMILESCCCC1(OC)C(N=C=O)CCC[Si]1(OC)OC.[SiH4]
InChIInChI=1S/C12H23NO4Si.H4Si/c1-5-8-12(15-2)11(13-10-14)7-6-9-18(12,16-3)17-4;/h11H,5-9H2,1-4H3;1H4
InChIKeyIQJNMLCRFDKDTE-UHFFFAOYSA-N
MW305.52 g/mol
LogP0.49
Rot. Bonds6

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

3-isocyanato-1,1,2-trimethoxy-2-propylsilinane;silane (PubChem CID 174527214) has the molecular formula C12H27NO4Si2 and a molecular weight of 305.52 g/mol. Its IUPAC name is 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane;silane.

Molecular Properties

Compound Name3-isocyanato-1,1,2-trimethoxy-2-propylsilinane;silane
PubChem CID174527214
Molecular FormulaC12H27NO4Si2
Molecular Weight305.52 g/mol
Exact Mass305.15
IUPAC Name3-isocyanato-1,1,2-trimethoxy-2-propylsilinane;silane
SMILESCCCC1(OC)C(N=C=O)CCC[Si]1(OC)OC.[SiH4]
InChIInChI=1S/C12H23NO4Si.H4Si/c1-5-8-12(15-2)11(13-10-14)7-6-9-18(12,16-3)17-4;/h11H,5-9H2,1-4H3;1H4
InChIKeyIQJNMLCRFDKDTE-UHFFFAOYSA-N
XLogP0.49
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.52
LogP ≤ 50.49
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;silane?
The IUPAC name of 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane;silane (CID 174527214) is 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane;silane.
What is the SMILES notation for 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane;silane?
The canonical SMILES for 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane;silane is CCCC1(OC)C(N=C=O)CCC[Si]1(OC)OC.[SiH4].
What is the InChIKey of 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane;silane?
The InChIKey is IQJNMLCRFDKDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4Si.H4Si/c1-5-8-12(15-2)11(13-10-14)7-6-9-18(12,16-3)17-4;/h11H,5-9H2,1-4H3;1H4.
What are the key properties of 3-isocyanato-1,1,2-trimethoxy-2-propylsilinane;silane?
3-isocyanato-1,1,2-trimethoxy-2-propylsilinane;silane has a molecular weight of 305.52 g/mol, XLogP of 0.49, 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;silane is sourced from PubChem (CID 174527214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).