2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid

C17H12BNO5 — CID 157204157

IUPAC2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12
InChIInChI=1S/C17H12BNO5/c20-17(21)13-2-1-3-15-12(13)5-7-16(19-15)24-11-4-6-14-10(8-11)9-23-18(14)22/h1-8,22H,9H2,(H,20,21)
InChIKeyARDMPFDMFBSYKB-UHFFFAOYSA-N
MW321.10 g/mol
LogP1.94
Rot. Bonds3

About 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid

2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid (PubChem CID 157204157) has the molecular formula C17H12BNO5 and a molecular weight of 321.10 g/mol. Its IUPAC name is 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid
PubChem CID157204157
Molecular FormulaC17H12BNO5
Molecular Weight321.10 g/mol
Exact Mass321.08
IUPAC Name2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12
InChIInChI=1S/C17H12BNO5/c20-17(21)13-2-1-3-15-12(13)5-7-16(19-15)24-11-4-6-14-10(8-11)9-23-18(14)22/h1-8,22H,9H2,(H,20,21)
InChIKeyARDMPFDMFBSYKB-UHFFFAOYSA-N
XLogP1.94
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 51.94
H-Bond Donors ≤ 52
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 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid?
The IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid (CID 157204157) is 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid.
What is the SMILES notation for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid?
The canonical SMILES for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid is O=C(O)c1cccc2nc(Oc3ccc4c(c3)COB4O)ccc12.
What is the InChIKey of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid?
The InChIKey is ARDMPFDMFBSYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BNO5/c20-17(21)13-2-1-3-15-12(13)5-7-16(19-15)24-11-4-6-14-10(8-11)9-23-18(14)22/h1-8,22H,9H2,(H,20,21).
What are the key properties of 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid?
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid has a molecular weight of 321.10 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]quinoline-5-carboxylic acid is sourced from PubChem (CID 157204157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).