2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile

C9H14Cl6N2Si2 — CID 175427955

IUPAC2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile
SMILESCC(C#N)CC[Si](Cl)(Cl)Cl.N#CCCC[Si](Cl)(Cl)Cl
InChIInChI=1S/C5H8Cl3NSi.C4H6Cl3NSi/c1-5(4-9)2-3-10(6,7)8;5-9(6,7)4-2-1-3-8/h5H,2-3H2,1H3;1-2,4H2
InChIKeyHMQRANCLXFDBEQ-UHFFFAOYSA-N
MW419.12 g/mol
LogP6.14
Rot. Bonds6

About 2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile

2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile (PubChem CID 175427955) has the molecular formula C9H14Cl6N2Si2 and a molecular weight of 419.12 g/mol. Its IUPAC name is 2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile.

Molecular Properties

Compound Name2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile
PubChem CID175427955
Molecular FormulaC9H14Cl6N2Si2
Molecular Weight419.12 g/mol
Exact Mass415.88
IUPAC Name2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile
SMILESCC(C#N)CC[Si](Cl)(Cl)Cl.N#CCCC[Si](Cl)(Cl)Cl
InChIInChI=1S/C5H8Cl3NSi.C4H6Cl3NSi/c1-5(4-9)2-3-10(6,7)8;5-9(6,7)4-2-1-3-8/h5H,2-3H2,1H3;1-2,4H2
InChIKeyHMQRANCLXFDBEQ-UHFFFAOYSA-N
XLogP6.14
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.12
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile?
The IUPAC name of 2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile (CID 175427955) is 2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile.
What is the SMILES notation for 2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile?
The canonical SMILES for 2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile is CC(C#N)CC[Si](Cl)(Cl)Cl.N#CCCC[Si](Cl)(Cl)Cl.
What is the InChIKey of 2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile?
The InChIKey is HMQRANCLXFDBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl3NSi.C4H6Cl3NSi/c1-5(4-9)2-3-10(6,7)8;5-9(6,7)4-2-1-3-8/h5H,2-3H2,1H3;1-2,4H2.
What are the key properties of 2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile?
2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile has a molecular weight of 419.12 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-trichlorosilylbutanenitrile;4-trichlorosilylbutanenitrile is sourced from PubChem (CID 175427955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).