(2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid

C7H6BNO4 — CID 59348976

IUPAC(2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid
SMILESO=c1[nH]c2ccc(B(O)O)cc2o1
InChIInChI=1S/C7H6BNO4/c10-7-9-5-2-1-4(8(11)12)3-6(5)13-7/h1-3,11-12H,(H,9,10)
InChIKeyPHZVOCDSNUZULP-UHFFFAOYSA-N
MW178.94 g/mol
LogP-1.20
Rot. Bonds1

About (2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid

(2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid (PubChem CID 59348976) has the molecular formula C7H6BNO4 and a molecular weight of 178.94 g/mol. Its IUPAC name is (2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid.

Molecular Properties

Compound Name(2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid
PubChem CID59348976
Molecular FormulaC7H6BNO4
Molecular Weight178.94 g/mol
Exact Mass179.04
IUPAC Name(2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid
SMILESO=c1[nH]c2ccc(B(O)O)cc2o1
InChIInChI=1S/C7H6BNO4/c10-7-9-5-2-1-4(8(11)12)3-6(5)13-7/h1-3,11-12H,(H,9,10)
InChIKeyPHZVOCDSNUZULP-UHFFFAOYSA-N
XLogP-1.20
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.94
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-oxo-3H-1,3-benzoxazol-6-yl)boronic acid?
The IUPAC name of (2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid (CID 59348976) is (2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid.
What is the SMILES notation for (2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid?
The canonical SMILES for (2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid is O=c1[nH]c2ccc(B(O)O)cc2o1.
What is the InChIKey of (2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid?
The InChIKey is PHZVOCDSNUZULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BNO4/c10-7-9-5-2-1-4(8(11)12)3-6(5)13-7/h1-3,11-12H,(H,9,10).
What are the key properties of (2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid?
(2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid has a molecular weight of 178.94 g/mol, XLogP of -1.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3H-1,3-benzoxazol-6-yl)boronic acid is sourced from PubChem (CID 59348976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).