2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione

C12H12B2O6 — CID 612853

IUPAC2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione
SMILESCCB1OC(=O)c2cc3c(cc2O1)C(=O)OB(CC)O3
InChIInChI=1S/C12H12B2O6/c1-3-13-17-9-5-8-10(6-7(9)11(15)19-13)18-14(4-2)20-12(8)16/h5-6H,3-4H2,1-2H3
InChIKeyZKXOBNKGQIFTPG-UHFFFAOYSA-N
MW273.85 g/mol
LogP1.80
Rot. Bonds2

About 2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione

2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione (PubChem CID 612853) has the molecular formula C12H12B2O6 and a molecular weight of 273.85 g/mol. Its IUPAC name is 2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione.

Molecular Properties

Compound Name2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione
PubChem CID612853
Molecular FormulaC12H12B2O6
Molecular Weight273.85 g/mol
Exact Mass274.08
IUPAC Name2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione
SMILESCCB1OC(=O)c2cc3c(cc2O1)C(=O)OB(CC)O3
InChIInChI=1S/C12H12B2O6/c1-3-13-17-9-5-8-10(6-7(9)11(15)19-13)18-14(4-2)20-12(8)16/h5-6H,3-4H2,1-2H3
InChIKeyZKXOBNKGQIFTPG-UHFFFAOYSA-N
XLogP1.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.85
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione?
The IUPAC name of 2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione (CID 612853) is 2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione.
What is the SMILES notation for 2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione?
The canonical SMILES for 2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione is CCB1OC(=O)c2cc3c(cc2O1)C(=O)OB(CC)O3.
What is the InChIKey of 2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione?
The InChIKey is ZKXOBNKGQIFTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12B2O6/c1-3-13-17-9-5-8-10(6-7(9)11(15)19-13)18-14(4-2)20-12(8)16/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione?
2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione has a molecular weight of 273.85 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diethyl-[1,3,2]dioxaborinino[4,5-g][1,3,2]benzodioxaborinine-4,9-dione is sourced from PubChem (CID 612853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).