2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylic acid

C12H9BN2O5 — CID 52918288

IUPAC2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Oc2ccc3c(c2)B(O)OC3)nc1
InChIInChI=1S/C12H9BN2O5/c16-11(17)8-4-14-12(15-5-8)20-9-2-1-7-6-19-13(18)10(7)3-9/h1-5,18H,6H2,(H,16,17)
InChIKeyPYLBHVLRISNLHE-UHFFFAOYSA-N
MW272.03 g/mol
LogP0.18
Rot. Bonds3

About 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylic acid

2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylic acid (PubChem CID 52918288) has the molecular formula C12H9BN2O5 and a molecular weight of 272.03 g/mol. Its IUPAC name is 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylic acid
PubChem CID52918288
Molecular FormulaC12H9BN2O5
Molecular Weight272.03 g/mol
Exact Mass272.06
IUPAC Name2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(Oc2ccc3c(c2)B(O)OC3)nc1
InChIInChI=1S/C12H9BN2O5/c16-11(17)8-4-14-12(15-5-8)20-9-2-1-7-6-19-13(18)10(7)3-9/h1-5,18H,6H2,(H,16,17)
InChIKeyPYLBHVLRISNLHE-UHFFFAOYSA-N
XLogP0.18
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.03
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-6-yl)oxy]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylic acid (CID 52918288) is 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(Oc2ccc3c(c2)B(O)OC3)nc1.
What is the InChIKey of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylic acid?
The InChIKey is PYLBHVLRISNLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BN2O5/c16-11(17)8-4-14-12(15-5-8)20-9-2-1-7-6-19-13(18)10(7)3-9/h1-5,18H,6H2,(H,16,17).
What are the key properties of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylic acid?
2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylic acid has a molecular weight of 272.03 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 52918288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).