(E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile

C14H25BClNO2Si — CID 102111322

IUPAC(E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile
SMILESCC1(C)OB(/C=C(\CCCC#N)[Si](C)(C)Cl)OC1(C)C
InChIInChI=1S/C14H25BClNO2Si/c1-13(2)14(3,4)19-15(18-13)11-12(20(5,6)16)9-7-8-10-17/h11H,7-9H2,1-6H3/b12-11+
InChIKeyFIUCRWJSFXPQNJ-VAWYXSNFSA-N
MW313.71 g/mol
LogP4.22
Rot. Bonds5

About (E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile

(E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile (PubChem CID 102111322) has the molecular formula C14H25BClNO2Si and a molecular weight of 313.71 g/mol. Its IUPAC name is (E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile.

Molecular Properties

Compound Name(E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile
PubChem CID102111322
Molecular FormulaC14H25BClNO2Si
Molecular Weight313.71 g/mol
Exact Mass313.14
IUPAC Name(E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile
SMILESCC1(C)OB(/C=C(\CCCC#N)[Si](C)(C)Cl)OC1(C)C
InChIInChI=1S/C14H25BClNO2Si/c1-13(2)14(3,4)19-15(18-13)11-12(20(5,6)16)9-7-8-10-17/h11H,7-9H2,1-6H3/b12-11+
InChIKeyFIUCRWJSFXPQNJ-VAWYXSNFSA-N
XLogP4.22
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(E)-5-[dimethyl(propan-2-yloxy)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile
CID 24850805
(E)-6-[dimethyl(propan-2-yloxy)silyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile
CID 56945596
chloro-dimethyl-[(Z)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-en-2-yl]silane
CID 135007769
(Z)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile
CID 135007772
chloro-dimethyl-[(E)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-en-2-yl]silane
CID 135008075
(E)-6-[chloro(dimethyl)silyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile
CID 135008076
chloro-dimethyl-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-1-enyl]silane
CID 135053342
(Z)-5-[dimethyl(propan-2-yloxy)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile
CID 135062204
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile
CID 10933004
4-(2,2,7,7,8,8-Hexamethyl-1,6,9-trioxa-2-sila-5-boranuidaspiro[4.4]non-3-en-3-yl)butanenitrile
CID 102111315

Frequently Asked Questions

What is the IUPAC name of (E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile?
The IUPAC name of (E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile (CID 102111322) is (E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile.
What is the SMILES notation for (E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile?
The canonical SMILES for (E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile is CC1(C)OB(/C=C(\CCCC#N)[Si](C)(C)Cl)OC1(C)C.
What is the InChIKey of (E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile?
The InChIKey is FIUCRWJSFXPQNJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H25BClNO2Si/c1-13(2)14(3,4)19-15(18-13)11-12(20(5,6)16)9-7-8-10-17/h11H,7-9H2,1-6H3/b12-11+.
What are the key properties of (E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile?
(E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile has a molecular weight of 313.71 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[chloro(dimethyl)silyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enenitrile is sourced from PubChem (CID 102111322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).