4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide

C14H12BNO4 — CID 71568157

IUPAC4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C14H12BNO4/c16-14(17)9-1-4-11(5-2-9)20-12-6-3-10-8-19-15(18)13(10)7-12/h1-7,18H,8H2,(H2,16,17)
InChIKeyDSFLJEGHWQILOG-UHFFFAOYSA-N
MW269.07 g/mol
LogP0.80
Rot. Bonds3

About 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide

4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide (PubChem CID 71568157) has the molecular formula C14H12BNO4 and a molecular weight of 269.07 g/mol. Its IUPAC name is 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide.

Molecular Properties

Compound Name4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide
PubChem CID71568157
Molecular FormulaC14H12BNO4
Molecular Weight269.07 g/mol
Exact Mass269.09
IUPAC Name4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide
SMILESNC(=O)c1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIInChI=1S/C14H12BNO4/c16-14(17)9-1-4-11(5-2-9)20-12-6-3-10-8-19-15(18)13(10)7-12/h1-7,18H,8H2,(H2,16,17)
InChIKeyDSFLJEGHWQILOG-UHFFFAOYSA-N
XLogP0.80
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.07
LogP ≤ 50.80
H-Bond Donors ≤ 52
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 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide?
The IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide (CID 71568157) is 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide.
What is the SMILES notation for 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide?
The canonical SMILES for 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide is NC(=O)c1ccc(Oc2ccc3c(c2)B(O)OC3)cc1.
What is the InChIKey of 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide?
The InChIKey is DSFLJEGHWQILOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BNO4/c16-14(17)9-1-4-11(5-2-9)20-12-6-3-10-8-19-15(18)13(10)7-12/h1-7,18H,8H2,(H2,16,17).
What are the key properties of 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide?
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide has a molecular weight of 269.07 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzamide is sourced from PubChem (CID 71568157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).