2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile

C12H11Cl3N2OSi — CID 13374928

IUPAC2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile
SMILESC[Si](C)(C)OC(C#N)(C#N)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl3N2OSi/c1-19(2,3)18-12(6-16,7-17)8-4-9(13)11(15)10(14)5-8/h4-5H,1-3H3
InChIKeyMFMSHHPRQVAMNR-UHFFFAOYSA-N
MW333.68 g/mol
LogP4.74
Rot. Bonds3

About 2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile

2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile (PubChem CID 13374928) has the molecular formula C12H11Cl3N2OSi and a molecular weight of 333.68 g/mol. Its IUPAC name is 2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile.

Molecular Properties

Compound Name2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile
PubChem CID13374928
Molecular FormulaC12H11Cl3N2OSi
Molecular Weight333.68 g/mol
Exact Mass331.97
IUPAC Name2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile
SMILESC[Si](C)(C)OC(C#N)(C#N)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C12H11Cl3N2OSi/c1-19(2,3)18-12(6-16,7-17)8-4-9(13)11(15)10(14)5-8/h4-5H,1-3H3
InChIKeyMFMSHHPRQVAMNR-UHFFFAOYSA-N
XLogP4.74
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.68
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile 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-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile?
The IUPAC name of 2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile (CID 13374928) is 2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile.
What is the SMILES notation for 2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile?
The canonical SMILES for 2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile is C[Si](C)(C)OC(C#N)(C#N)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile?
The InChIKey is MFMSHHPRQVAMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl3N2OSi/c1-19(2,3)18-12(6-16,7-17)8-4-9(13)11(15)10(14)5-8/h4-5H,1-3H3.
What are the key properties of 2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile?
2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile has a molecular weight of 333.68 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trichlorophenyl)-2-trimethylsilyloxypropanedinitrile is sourced from PubChem (CID 13374928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).