(4-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid

C6H4B2F2N2O5 — CID 71242200

IUPAC(4-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid
SMILESOB(O)c1c(F)c(F)c(B(O)O)c2nonc12
InChIInChI=1S/C6H4B2F2N2O5/c9-3-1(7(13)14)5-6(12-17-11-5)2(4(3)10)8(15)16/h13-16H
InChIKeyBQIDCXUWMOODEA-UHFFFAOYSA-N
MW243.73 g/mol
LogP-3.14
Rot. Bonds2

About (4-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid

(4-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid (PubChem CID 71242200) has the molecular formula C6H4B2F2N2O5 and a molecular weight of 243.73 g/mol. Its IUPAC name is (4-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid.

Molecular Properties

Compound Name(4-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid
PubChem CID71242200
Molecular FormulaC6H4B2F2N2O5
Molecular Weight243.73 g/mol
Exact Mass244.03
IUPAC Name(4-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid
SMILESOB(O)c1c(F)c(F)c(B(O)O)c2nonc12
InChIInChI=1S/C6H4B2F2N2O5/c9-3-1(7(13)14)5-6(12-17-11-5)2(4(3)10)8(15)16/h13-16H
InChIKeyBQIDCXUWMOODEA-UHFFFAOYSA-N
XLogP-3.14
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 5-3.14
H-Bond Donors ≤ 54
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-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid?
The IUPAC name of (4-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid (CID 71242200) is (4-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid.
What is the SMILES notation for (4-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid?
The canonical SMILES for (4-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid is OB(O)c1c(F)c(F)c(B(O)O)c2nonc12.
What is the InChIKey of (4-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid?
The InChIKey is BQIDCXUWMOODEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4B2F2N2O5/c9-3-1(7(13)14)5-6(12-17-11-5)2(4(3)10)8(15)16/h13-16H.
What are the key properties of (4-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid?
(4-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid has a molecular weight of 243.73 g/mol, XLogP of -3.14, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-borono-5,6-difluoro-2,1,3-benzoxadiazol-7-yl)boronic acid is sourced from PubChem (CID 71242200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).