1,3-benzoxazole;boric acid

C7H8BNO4 — CID 157492468

IUPAC1,3-benzoxazole;boric acid
SMILESOB(O)O.c1ccc2ocnc2c1
InChIInChI=1S/C7H5NO.BH3O3/c1-2-4-7-6(3-1)8-5-9-7;2-1(3)4/h1-5H;2-4H
InChIKeyBXLDBXFOJFBOQI-UHFFFAOYSA-N
MW180.96 g/mol
LogP-0.22
Rot. Bonds

About 1,3-benzoxazole;boric acid

1,3-benzoxazole;boric acid (PubChem CID 157492468) has the molecular formula C7H8BNO4 and a molecular weight of 180.96 g/mol. Its IUPAC name is 1,3-benzoxazole;boric acid.

Molecular Properties

Compound Name1,3-benzoxazole;boric acid
PubChem CID157492468
Molecular FormulaC7H8BNO4
Molecular Weight180.96 g/mol
Exact Mass181.05
IUPAC Name1,3-benzoxazole;boric acid
SMILESOB(O)O.c1ccc2ocnc2c1
InChIInChI=1S/C7H5NO.BH3O3/c1-2-4-7-6(3-1)8-5-9-7;2-1(3)4/h1-5H;2-4H
InChIKeyBXLDBXFOJFBOQI-UHFFFAOYSA-N
XLogP-0.22
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.96
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1,3-benzoxazole;boric acid?
The IUPAC name of 1,3-benzoxazole;boric acid (CID 157492468) is 1,3-benzoxazole;boric acid.
What is the SMILES notation for 1,3-benzoxazole;boric acid?
The canonical SMILES for 1,3-benzoxazole;boric acid is OB(O)O.c1ccc2ocnc2c1.
What is the InChIKey of 1,3-benzoxazole;boric acid?
The InChIKey is BXLDBXFOJFBOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.BH3O3/c1-2-4-7-6(3-1)8-5-9-7;2-1(3)4/h1-5H;2-4H.
What are the key properties of 1,3-benzoxazole;boric acid?
1,3-benzoxazole;boric acid has a molecular weight of 180.96 g/mol, XLogP of -0.22, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazole;boric acid is sourced from PubChem (CID 157492468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).