2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane

C13H15BO2 — CID 11665663

IUPAC2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESC#Cc1ccc(B2OCC(C)(C)CO2)cc1
InChIInChI=1S/C13H15BO2/c1-4-11-5-7-12(8-6-11)14-15-9-13(2,3)10-16-14/h1,5-8H,9-10H2,2-3H3
InChIKeyPSUZUFSRSCKEQD-UHFFFAOYSA-N
MW214.07 g/mol
LogP1.44
Rot. Bonds1

About 2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane

2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 11665663) has the molecular formula C13H15BO2 and a molecular weight of 214.07 g/mol. Its IUPAC name is 2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID11665663
Molecular FormulaC13H15BO2
Molecular Weight214.07 g/mol
Exact Mass214.12
IUPAC Name2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
SMILESC#Cc1ccc(B2OCC(C)(C)CO2)cc1
InChIInChI=1S/C13H15BO2/c1-4-11-5-7-12(8-6-11)14-15-9-13(2,3)10-16-14/h1,5-8H,9-10H2,2-3H3
InChIKeyPSUZUFSRSCKEQD-UHFFFAOYSA-N
XLogP1.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.07
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane (CID 11665663) is 2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane is C#Cc1ccc(B2OCC(C)(C)CO2)cc1.
What is the InChIKey of 2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is PSUZUFSRSCKEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BO2/c1-4-11-5-7-12(8-6-11)14-15-9-13(2,3)10-16-14/h1,5-8H,9-10H2,2-3H3.
What are the key properties of 2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane?
2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 214.07 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 11665663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).