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

C12H12B2O6 — CID 612727

IUPAC2,9-diethyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione
SMILESCCB1OC(=O)c2ccc3c(c2O1)OB(CC)OC3=O
InChIInChI=1S/C12H12B2O6/c1-3-13-17-9-7(11(15)19-13)5-6-8-10(9)18-14(4-2)20-12(8)16/h5-6H,3-4H2,1-2H3
InChIKeyHKVRWVISNOWFSF-UHFFFAOYSA-N
MW273.85 g/mol
LogP1.80
Rot. Bonds2

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

2,9-diethyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione (PubChem CID 612727) has the molecular formula C12H12B2O6 and a molecular weight of 273.85 g/mol. Its IUPAC name is 2,9-diethyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione.

Molecular Properties

Compound Name2,9-diethyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione
PubChem CID612727
Molecular FormulaC12H12B2O6
Molecular Weight273.85 g/mol
Exact Mass274.08
IUPAC Name2,9-diethyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione
SMILESCCB1OC(=O)c2ccc3c(c2O1)OB(CC)OC3=O
InChIInChI=1S/C12H12B2O6/c1-3-13-17-9-7(11(15)19-13)5-6-8-10(9)18-14(4-2)20-12(8)16/h5-6H,3-4H2,1-2H3
InChIKeyHKVRWVISNOWFSF-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'}

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Frequently Asked Questions

What is the IUPAC name of 2,9-diethyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione?
The IUPAC name of 2,9-diethyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione (CID 612727) is 2,9-diethyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione.
What is the SMILES notation for 2,9-diethyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione?
The canonical SMILES for 2,9-diethyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione is CCB1OC(=O)c2ccc3c(c2O1)OB(CC)OC3=O.
What is the InChIKey of 2,9-diethyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione?
The InChIKey is HKVRWVISNOWFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12B2O6/c1-3-13-17-9-7(11(15)19-13)5-6-8-10(9)18-14(4-2)20-12(8)16/h5-6H,3-4H2,1-2H3.
What are the key properties of 2,9-diethyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione?
2,9-diethyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-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 2,9-diethyl-[1,3,2]dioxaborinino[5,4-h][1,3,2]benzodioxaborinine-4,7-dione is sourced from PubChem (CID 612727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).