2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane

C11H13BO4 — CID 24874395

IUPAC2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane
SMILESc1cc(C2OCCO2)ccc1B1OCCO1
InChIInChI=1S/C11H13BO4/c1-3-10(12-15-7-8-16-12)4-2-9(1)11-13-5-6-14-11/h1-4,11H,5-8H2
InChIKeyJKEZKYGQVUNIGD-UHFFFAOYSA-N
MW220.03 g/mol
LogP0.47
Rot. Bonds2

About 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane

2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane (PubChem CID 24874395) has the molecular formula C11H13BO4 and a molecular weight of 220.03 g/mol. Its IUPAC name is 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane
PubChem CID24874395
Molecular FormulaC11H13BO4
Molecular Weight220.03 g/mol
Exact Mass220.09
IUPAC Name2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane
SMILESc1cc(C2OCCO2)ccc1B1OCCO1
InChIInChI=1S/C11H13BO4/c1-3-10(12-15-7-8-16-12)4-2-9(1)11-13-5-6-14-11/h1-4,11H,5-8H2
InChIKeyJKEZKYGQVUNIGD-UHFFFAOYSA-N
XLogP0.47
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.03
LogP ≤ 50.47
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-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane (CID 24874395) is 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane is c1cc(C2OCCO2)ccc1B1OCCO1.
What is the InChIKey of 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is JKEZKYGQVUNIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BO4/c1-3-10(12-15-7-8-16-12)4-2-9(1)11-13-5-6-14-11/h1-4,11H,5-8H2.
What are the key properties of 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane?
2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 220.03 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxolan-2-yl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 24874395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).