1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one

C12H16BNO4 — CID 90461572

IUPAC1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one
SMILESCC(=O)COc1ccc2c(c1N(C)C)B(O)OC2
InChIInChI=1S/C12H16BNO4/c1-8(15)6-17-10-5-4-9-7-18-13(16)11(9)12(10)14(2)3/h4-5,16H,6-7H2,1-3H3
InChIKeyLTSMVRRWTNWKPU-UHFFFAOYSA-N
MW249.07 g/mol
LogP-0.06
Rot. Bonds4

About 1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one

1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one (PubChem CID 90461572) has the molecular formula C12H16BNO4 and a molecular weight of 249.07 g/mol. Its IUPAC name is 1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one.

Molecular Properties

Compound Name1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one
PubChem CID90461572
Molecular FormulaC12H16BNO4
Molecular Weight249.07 g/mol
Exact Mass249.12
IUPAC Name1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one
SMILESCC(=O)COc1ccc2c(c1N(C)C)B(O)OC2
InChIInChI=1S/C12H16BNO4/c1-8(15)6-17-10-5-4-9-7-18-13(16)11(9)12(10)14(2)3/h4-5,16H,6-7H2,1-3H3
InChIKeyLTSMVRRWTNWKPU-UHFFFAOYSA-N
XLogP-0.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
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-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one?
The IUPAC name of 1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one (CID 90461572) is 1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one.
What is the SMILES notation for 1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one?
The canonical SMILES for 1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one is CC(=O)COc1ccc2c(c1N(C)C)B(O)OC2.
What is the InChIKey of 1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one?
The InChIKey is LTSMVRRWTNWKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO4/c1-8(15)6-17-10-5-4-9-7-18-13(16)11(9)12(10)14(2)3/h4-5,16H,6-7H2,1-3H3.
What are the key properties of 1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one?
1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one has a molecular weight of 249.07 g/mol, XLogP of -0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(dimethylamino)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]propan-2-one is sourced from PubChem (CID 90461572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).