1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole

C8H7BO4 — CID 24966980

IUPAC1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole
SMILESOB1OCc2cc3c(cc21)OCO3
InChIInChI=1S/C8H7BO4/c10-9-6-2-8-7(11-4-12-8)1-5(6)3-13-9/h1-2,10H,3-4H2
InChIKeyDCUIAAXHLXHQLR-UHFFFAOYSA-N
MW177.95 g/mol
LogP-0.37
Rot. Bonds

About 1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole

1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole (PubChem CID 24966980) has the molecular formula C8H7BO4 and a molecular weight of 177.95 g/mol. Its IUPAC name is 1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole
PubChem CID24966980
Molecular FormulaC8H7BO4
Molecular Weight177.95 g/mol
Exact Mass178.04
IUPAC Name1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole
SMILESOB1OCc2cc3c(cc21)OCO3
InChIInChI=1S/C8H7BO4/c10-9-6-2-8-7(11-4-12-8)1-5(6)3-13-9/h1-2,10H,3-4H2
InChIKeyDCUIAAXHLXHQLR-UHFFFAOYSA-N
XLogP-0.37
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.95
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
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 1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole?
The IUPAC name of 1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole (CID 24966980) is 1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole.
What is the SMILES notation for 1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole?
The canonical SMILES for 1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole is OB1OCc2cc3c(cc21)OCO3.
What is the InChIKey of 1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole?
The InChIKey is DCUIAAXHLXHQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BO4/c10-9-6-2-8-7(11-4-12-8)1-5(6)3-13-9/h1-2,10H,3-4H2.
What are the key properties of 1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole?
1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole has a molecular weight of 177.95 g/mol, XLogP of -0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3H-[1,3]dioxolo[4,5-f][2,1]benzoxaborole is sourced from PubChem (CID 24966980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).