2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane

C12H23NO4Si — CID 174713745

IUPAC2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane
SMILESCCC(N=C=O)C1(OC)CCCC[Si]1(OC)OC
InChIInChI=1S/C12H23NO4Si/c1-5-11(13-10-14)12(15-2)8-6-7-9-18(12,16-3)17-4/h11H,5-9H2,1-4H3
InChIKeyPBMXIDGNVMGZIK-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.94
Rot. Bonds6

About 2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane

2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane (PubChem CID 174713745) has the molecular formula C12H23NO4Si and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane.

Molecular Properties

Compound Name2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane
PubChem CID174713745
Molecular FormulaC12H23NO4Si
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane
SMILESCCC(N=C=O)C1(OC)CCCC[Si]1(OC)OC
InChIInChI=1S/C12H23NO4Si/c1-5-11(13-10-14)12(15-2)8-6-7-9-18(12,16-3)17-4/h11H,5-9H2,1-4H3
InChIKeyPBMXIDGNVMGZIK-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'}

Analyze 2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane 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-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane?
The IUPAC name of 2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane (CID 174713745) is 2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane.
What is the SMILES notation for 2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane?
The canonical SMILES for 2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane is CCC(N=C=O)C1(OC)CCCC[Si]1(OC)OC.
What is the InChIKey of 2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane?
The InChIKey is PBMXIDGNVMGZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4Si/c1-5-11(13-10-14)12(15-2)8-6-7-9-18(12,16-3)17-4/h11H,5-9H2,1-4H3.
What are the key properties of 2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane?
2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane 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 2-(1-isocyanatopropyl)-1,1,2-trimethoxysilinane is sourced from PubChem (CID 174713745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).