4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole

C12H12B2F2N2O5 — CID 71242205

IUPAC4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole
SMILESFc1c(F)c(B2OCCCO2)c2nonc2c1B1OCCCO1
InChIInChI=1S/C12H12B2F2N2O5/c15-9-7(13-19-3-1-4-20-13)11-12(18-23-17-11)8(10(9)16)14-21-5-2-6-22-14/h1-6H2
InChIKeyDZWZISQVIRUEDJ-UHFFFAOYSA-N
MW323.86 g/mol
LogP-0.23
Rot. Bonds2

About 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole

4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole (PubChem CID 71242205) has the molecular formula C12H12B2F2N2O5 and a molecular weight of 323.86 g/mol. Its IUPAC name is 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole
PubChem CID71242205
Molecular FormulaC12H12B2F2N2O5
Molecular Weight323.86 g/mol
Exact Mass324.09
IUPAC Name4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole
SMILESFc1c(F)c(B2OCCCO2)c2nonc2c1B1OCCCO1
InChIInChI=1S/C12H12B2F2N2O5/c15-9-7(13-19-3-1-4-20-13)11-12(18-23-17-11)8(10(9)16)14-21-5-2-6-22-14/h1-6H2
InChIKeyDZWZISQVIRUEDJ-UHFFFAOYSA-N
XLogP-0.23
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.86
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole?
The IUPAC name of 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole (CID 71242205) is 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole.
What is the SMILES notation for 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole?
The canonical SMILES for 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole is Fc1c(F)c(B2OCCCO2)c2nonc2c1B1OCCCO1.
What is the InChIKey of 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole?
The InChIKey is DZWZISQVIRUEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12B2F2N2O5/c15-9-7(13-19-3-1-4-20-13)11-12(18-23-17-11)8(10(9)16)14-21-5-2-6-22-14/h1-6H2.
What are the key properties of 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole?
4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole has a molecular weight of 323.86 g/mol, XLogP of -0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(1,3,2-dioxaborinan-2-yl)-5,6-difluoro-2,1,3-benzoxadiazole is sourced from PubChem (CID 71242205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).