2-(2-triethoxysilylethyl)naphthalene-1-carbonitrile

C19H25NO3Si — CID 100939023

IUPAC2-(2-triethoxysilylethyl)naphthalene-1-carbonitrile
SMILESCCO[Si](CCc1ccc2ccccc2c1C#N)(OCC)OCC
InChIInChI=1S/C19H25NO3Si/c1-4-21-24(22-5-2,23-6-3)14-13-17-12-11-16-9-7-8-10-18(16)19(17)15-20/h7-12H,4-6,13-14H2,1-3H3
InChIKeyPENWAGXQZAKUND-UHFFFAOYSA-N
MW343.50 g/mol
LogP4.30
Rot. Bonds9

About 2-(2-triethoxysilylethyl)naphthalene-1-carbonitrile

2-(2-triethoxysilylethyl)naphthalene-1-carbonitrile (PubChem CID 100939023) has the molecular formula C19H25NO3Si and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-(2-triethoxysilylethyl)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name2-(2-triethoxysilylethyl)naphthalene-1-carbonitrile
PubChem CID100939023
Molecular FormulaC19H25NO3Si
Molecular Weight343.50 g/mol
Exact Mass343.16
IUPAC Name2-(2-triethoxysilylethyl)naphthalene-1-carbonitrile
SMILESCCO[Si](CCc1ccc2ccccc2c1C#N)(OCC)OCC
InChIInChI=1S/C19H25NO3Si/c1-4-21-24(22-5-2,23-6-3)14-13-17-12-11-16-9-7-8-10-18(16)19(17)15-20/h7-12H,4-6,13-14H2,1-3H3
InChIKeyPENWAGXQZAKUND-UHFFFAOYSA-N
XLogP4.30
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-triethoxysilylethyl)naphthalene-1-carbonitrile?
The IUPAC name of 2-(2-triethoxysilylethyl)naphthalene-1-carbonitrile (CID 100939023) is 2-(2-triethoxysilylethyl)naphthalene-1-carbonitrile.
What is the SMILES notation for 2-(2-triethoxysilylethyl)naphthalene-1-carbonitrile?
The canonical SMILES for 2-(2-triethoxysilylethyl)naphthalene-1-carbonitrile is CCO[Si](CCc1ccc2ccccc2c1C#N)(OCC)OCC.
What is the InChIKey of 2-(2-triethoxysilylethyl)naphthalene-1-carbonitrile?
The InChIKey is PENWAGXQZAKUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3Si/c1-4-21-24(22-5-2,23-6-3)14-13-17-12-11-16-9-7-8-10-18(16)19(17)15-20/h7-12H,4-6,13-14H2,1-3H3.
What are the key properties of 2-(2-triethoxysilylethyl)naphthalene-1-carbonitrile?
2-(2-triethoxysilylethyl)naphthalene-1-carbonitrile has a molecular weight of 343.50 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-triethoxysilylethyl)naphthalene-1-carbonitrile is sourced from PubChem (CID 100939023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).