4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole

C9H15B2NO2 — CID 89469179

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole
SMILESCC1(C)OB(c2cb[nH]c2)OC1(C)C
InChIInChI=1S/C9H15B2NO2/c1-8(2)9(3,4)14-11(13-8)7-5-10-12-6-7/h5-6,12H,1-4H3
InChIKeyLCBXHVYGMGLYTK-UHFFFAOYSA-N
MW190.85 g/mol
LogP0.65
Rot. Bonds1

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole (PubChem CID 89469179) has the molecular formula C9H15B2NO2 and a molecular weight of 190.85 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole
PubChem CID89469179
Molecular FormulaC9H15B2NO2
Molecular Weight190.85 g/mol
Exact Mass191.13
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole
SMILESCC1(C)OB(c2cb[nH]c2)OC1(C)C
InChIInChI=1S/C9H15B2NO2/c1-8(2)9(3,4)14-11(13-8)7-5-10-12-6-7/h5-6,12H,1-4H3
InChIKeyLCBXHVYGMGLYTK-UHFFFAOYSA-N
XLogP0.65
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.85
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole (CID 89469179) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole is CC1(C)OB(c2cb[nH]c2)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole?
The InChIKey is LCBXHVYGMGLYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15B2NO2/c1-8(2)9(3,4)14-11(13-8)7-5-10-12-6-7/h5-6,12H,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole has a molecular weight of 190.85 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole is sourced from PubChem (CID 89469179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).