4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one

C11H13BO3 — CID 53319297

IUPAC4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one
SMILESCC(=O)CCc1cccc2c1B(O)OC2
InChIInChI=1S/C11H13BO3/c1-8(13)5-6-9-3-2-4-10-7-15-12(14)11(9)10/h2-4,14H,5-7H2,1H3
InChIKeyZOOJQYCVAVDDQO-UHFFFAOYSA-N
MW204.03 g/mol
LogP0.43
Rot. Bonds3

About 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one

4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one (PubChem CID 53319297) has the molecular formula C11H13BO3 and a molecular weight of 204.03 g/mol. Its IUPAC name is 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one.

Molecular Properties

Compound Name4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one
PubChem CID53319297
Molecular FormulaC11H13BO3
Molecular Weight204.03 g/mol
Exact Mass204.10
IUPAC Name4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one
SMILESCC(=O)CCc1cccc2c1B(O)OC2
InChIInChI=1S/C11H13BO3/c1-8(13)5-6-9-3-2-4-10-7-15-12(14)11(9)10/h2-4,14H,5-7H2,1H3
InChIKeyZOOJQYCVAVDDQO-UHFFFAOYSA-N
XLogP0.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.03
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one?
The IUPAC name of 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one (CID 53319297) is 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one.
What is the SMILES notation for 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one?
The canonical SMILES for 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one is CC(=O)CCc1cccc2c1B(O)OC2.
What is the InChIKey of 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one?
The InChIKey is ZOOJQYCVAVDDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BO3/c1-8(13)5-6-9-3-2-4-10-7-15-12(14)11(9)10/h2-4,14H,5-7H2,1H3.
What are the key properties of 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one?
4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one has a molecular weight of 204.03 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)butan-2-one is sourced from PubChem (CID 53319297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).