(4-isocyanatophenyl)methyl-trimethoxysilane

C11H15NO4Si — CID 19019615

IUPAC(4-isocyanatophenyl)methyl-trimethoxysilane
SMILESCO[Si](Cc1ccc(N=C=O)cc1)(OC)OC
InChIInChI=1S/C11H15NO4Si/c1-14-17(15-2,16-3)8-10-4-6-11(7-5-10)12-9-13/h4-7H,8H2,1-3H3
InChIKeyATXRVTOWZFYPCD-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.61
Rot. Bonds6

About (4-isocyanatophenyl)methyl-trimethoxysilane

(4-isocyanatophenyl)methyl-trimethoxysilane (PubChem CID 19019615) has the molecular formula C11H15NO4Si and a molecular weight of 253.33 g/mol. Its IUPAC name is (4-isocyanatophenyl)methyl-trimethoxysilane.

Molecular Properties

Compound Name(4-isocyanatophenyl)methyl-trimethoxysilane
PubChem CID19019615
Molecular FormulaC11H15NO4Si
Molecular Weight253.33 g/mol
Exact Mass253.08
IUPAC Name(4-isocyanatophenyl)methyl-trimethoxysilane
SMILESCO[Si](Cc1ccc(N=C=O)cc1)(OC)OC
InChIInChI=1S/C11H15NO4Si/c1-14-17(15-2,16-3)8-10-4-6-11(7-5-10)12-9-13/h4-7H,8H2,1-3H3
InChIKeyATXRVTOWZFYPCD-UHFFFAOYSA-N
XLogP1.61
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.61
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'}

Analyze (4-isocyanatophenyl)methyl-trimethoxysilane 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 (4-isocyanatophenyl)methyl-trimethoxysilane?
The IUPAC name of (4-isocyanatophenyl)methyl-trimethoxysilane (CID 19019615) is (4-isocyanatophenyl)methyl-trimethoxysilane.
What is the SMILES notation for (4-isocyanatophenyl)methyl-trimethoxysilane?
The canonical SMILES for (4-isocyanatophenyl)methyl-trimethoxysilane is CO[Si](Cc1ccc(N=C=O)cc1)(OC)OC.
What is the InChIKey of (4-isocyanatophenyl)methyl-trimethoxysilane?
The InChIKey is ATXRVTOWZFYPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4Si/c1-14-17(15-2,16-3)8-10-4-6-11(7-5-10)12-9-13/h4-7H,8H2,1-3H3.
What are the key properties of (4-isocyanatophenyl)methyl-trimethoxysilane?
(4-isocyanatophenyl)methyl-trimethoxysilane has a molecular weight of 253.33 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyanatophenyl)methyl-trimethoxysilane is sourced from PubChem (CID 19019615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).