2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile

C12H12Cl2N2OSi — CID 13180057

IUPAC2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile
SMILESC[Si](C)(C)OC(C#N)(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2OSi/c1-18(2,3)17-12(7-15,8-16)9-4-5-10(13)11(14)6-9/h4-6H,1-3H3
InChIKeyQMBLEDRWCLPDBX-UHFFFAOYSA-N
MW299.23 g/mol
LogP4.09
Rot. Bonds3

About 2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile

2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile (PubChem CID 13180057) has the molecular formula C12H12Cl2N2OSi and a molecular weight of 299.23 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile
PubChem CID13180057
Molecular FormulaC12H12Cl2N2OSi
Molecular Weight299.23 g/mol
Exact Mass298.01
IUPAC Name2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile
SMILESC[Si](C)(C)OC(C#N)(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2N2OSi/c1-18(2,3)17-12(7-15,8-16)9-4-5-10(13)11(14)6-9/h4-6H,1-3H3
InChIKeyQMBLEDRWCLPDBX-UHFFFAOYSA-N
XLogP4.09
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile (CID 13180057) is 2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile is C[Si](C)(C)OC(C#N)(C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile?
The InChIKey is QMBLEDRWCLPDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2OSi/c1-18(2,3)17-12(7-15,8-16)9-4-5-10(13)11(14)6-9/h4-6H,1-3H3.
What are the key properties of 2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile?
2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile has a molecular weight of 299.23 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-trimethylsilyloxypropanedinitrile is sourced from PubChem (CID 13180057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).