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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Related Compounds

1-[(1-hydroxy-7-propyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90459081
1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90457849
1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 90461735
1-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
CID 125499799
ethane;methyl 2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]acetate
CID 145362817
1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine
CID 90463589
4-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]butanoic acid
CID 25131741
ethyl 1-hydroxy-3H-[1,3]dioxolo[4,5-g][2,1]benzoxaborole-7-carboxylate
CID 142597370
2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile
CID 154066075
1-hydroxy-6-phenylmethoxy-7-propan-2-yloxy-3H-2,1-benzoxaborole
CID 90462457
2-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)oxy]ethanamine
CID 57451835
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079

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).