2-isocyanatoethyl-dimethoxy-methylsilane

C6H13NO3Si — CID 18949278

IUPAC2-isocyanatoethyl-dimethoxy-methylsilane
SMILESCO[Si](C)(CCN=C=O)OC
InChIInChI=1S/C6H13NO3Si/c1-9-11(3,10-2)5-4-7-6-8/h4-5H2,1-3H3
InChIKeyOZBXZQRLXRLMMK-UHFFFAOYSA-N
MW175.26 g/mol
LogP0.69
Rot. Bonds5

About 2-isocyanatoethyl-dimethoxy-methylsilane

2-isocyanatoethyl-dimethoxy-methylsilane (PubChem CID 18949278) has the molecular formula C6H13NO3Si and a molecular weight of 175.26 g/mol. Its IUPAC name is 2-isocyanatoethyl-dimethoxy-methylsilane.

Molecular Properties

Compound Name2-isocyanatoethyl-dimethoxy-methylsilane
PubChem CID18949278
Molecular FormulaC6H13NO3Si
Molecular Weight175.26 g/mol
Exact Mass175.07
IUPAC Name2-isocyanatoethyl-dimethoxy-methylsilane
SMILESCO[Si](C)(CCN=C=O)OC
InChIInChI=1S/C6H13NO3Si/c1-9-11(3,10-2)5-4-7-6-8/h4-5H2,1-3H3
InChIKeyOZBXZQRLXRLMMK-UHFFFAOYSA-N
XLogP0.69
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 50.69
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'}

Analyze 2-isocyanatoethyl-dimethoxy-methylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-isocyanatoethyl-dimethoxy-methylsilane?
The IUPAC name of 2-isocyanatoethyl-dimethoxy-methylsilane (CID 18949278) is 2-isocyanatoethyl-dimethoxy-methylsilane.
What is the SMILES notation for 2-isocyanatoethyl-dimethoxy-methylsilane?
The canonical SMILES for 2-isocyanatoethyl-dimethoxy-methylsilane is CO[Si](C)(CCN=C=O)OC.
What is the InChIKey of 2-isocyanatoethyl-dimethoxy-methylsilane?
The InChIKey is OZBXZQRLXRLMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3Si/c1-9-11(3,10-2)5-4-7-6-8/h4-5H2,1-3H3.
What are the key properties of 2-isocyanatoethyl-dimethoxy-methylsilane?
2-isocyanatoethyl-dimethoxy-methylsilane has a molecular weight of 175.26 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethyl-dimethoxy-methylsilane is sourced from PubChem (CID 18949278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).