1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one

C10H11BO3 — CID 58404079

IUPAC1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
SMILESCC(=O)Cc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C10H11BO3/c1-7(12)4-8-2-3-9-6-14-11(13)10(9)5-8/h2-3,5,13H,4,6H2,1H3
InChIKeyOMLHLAAXXFFPHM-UHFFFAOYSA-N
MW190.01 g/mol
LogP0.04
Rot. Bonds2

About 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one

1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one (PubChem CID 58404079) has the molecular formula C10H11BO3 and a molecular weight of 190.01 g/mol. Its IUPAC name is 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
PubChem CID58404079
Molecular FormulaC10H11BO3
Molecular Weight190.01 g/mol
Exact Mass190.08
IUPAC Name1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
SMILESCC(=O)Cc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C10H11BO3/c1-7(12)4-8-2-3-9-6-14-11(13)10(9)5-8/h2-3,5,13H,4,6H2,1H3
InChIKeyOMLHLAAXXFFPHM-UHFFFAOYSA-N
XLogP0.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.01
LogP ≤ 50.04
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 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one?
The IUPAC name of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one (CID 58404079) is 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one.
What is the SMILES notation for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one?
The canonical SMILES for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one is CC(=O)Cc1ccc2c(c1)B(O)OC2.
What is the InChIKey of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one?
The InChIKey is OMLHLAAXXFFPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BO3/c1-7(12)4-8-2-3-9-6-14-11(13)10(9)5-8/h2-3,5,13H,4,6H2,1H3.
What are the key properties of 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one?
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one has a molecular weight of 190.01 g/mol, XLogP of 0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one is sourced from PubChem (CID 58404079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).