2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline

C17H20BNO2 — CID 74789409

IUPAC2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline
SMILESCC1(C)OB(/C=C/c2ccc3ccccc3n2)OC1(C)C
InChIInChI=1S/C17H20BNO2/c1-16(2)17(3,4)21-18(20-16)12-11-14-10-9-13-7-5-6-8-15(13)19-14/h5-12H,1-4H3/b12-11+
InChIKeySWPLBWSRLJFFBD-VAWYXSNFSA-N
MW281.16 g/mol
LogP3.88
Rot. Bonds2

About 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline

2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline (PubChem CID 74789409) has the molecular formula C17H20BNO2 and a molecular weight of 281.16 g/mol. Its IUPAC name is 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline.

Molecular Properties

Compound Name2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline
PubChem CID74789409
Molecular FormulaC17H20BNO2
Molecular Weight281.16 g/mol
Exact Mass281.16
IUPAC Name2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline
SMILESCC1(C)OB(/C=C/c2ccc3ccccc3n2)OC1(C)C
InChIInChI=1S/C17H20BNO2/c1-16(2)17(3,4)21-18(20-16)12-11-14-10-9-13-7-5-6-8-15(13)19-14/h5-12H,1-4H3/b12-11+
InChIKeySWPLBWSRLJFFBD-VAWYXSNFSA-N
XLogP3.88
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 53.88
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-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline?
The IUPAC name of 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline (CID 74789409) is 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline.
What is the SMILES notation for 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline?
The canonical SMILES for 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline is CC1(C)OB(/C=C/c2ccc3ccccc3n2)OC1(C)C.
What is the InChIKey of 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline?
The InChIKey is SWPLBWSRLJFFBD-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H20BNO2/c1-16(2)17(3,4)21-18(20-16)12-11-14-10-9-13-7-5-6-8-15(13)19-14/h5-12H,1-4H3/b12-11+.
What are the key properties of 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline?
2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline has a molecular weight of 281.16 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline is sourced from PubChem (CID 74789409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).