1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one

C14H13BN2O4 — CID 59525424

IUPAC1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one
SMILESCC(=O)CC1OB(O)c2cc(Oc3cnccn3)ccc21
InChIInChI=1S/C14H13BN2O4/c1-9(18)6-13-11-3-2-10(7-12(11)15(19)21-13)20-14-8-16-4-5-17-14/h2-5,7-8,13,19H,6H2,1H3
InChIKeyLKVFIOOSRAUCOE-UHFFFAOYSA-N
MW284.08 g/mol
LogP1.01
Rot. Bonds4

About 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one

1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one (PubChem CID 59525424) has the molecular formula C14H13BN2O4 and a molecular weight of 284.08 g/mol. Its IUPAC name is 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one
PubChem CID59525424
Molecular FormulaC14H13BN2O4
Molecular Weight284.08 g/mol
Exact Mass284.10
IUPAC Name1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one
SMILESCC(=O)CC1OB(O)c2cc(Oc3cnccn3)ccc21
InChIInChI=1S/C14H13BN2O4/c1-9(18)6-13-11-3-2-10(7-12(11)15(19)21-13)20-14-8-16-4-5-17-14/h2-5,7-8,13,19H,6H2,1H3
InChIKeyLKVFIOOSRAUCOE-UHFFFAOYSA-N
XLogP1.01
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one?
The IUPAC name of 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one (CID 59525424) is 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one.
What is the SMILES notation for 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one?
The canonical SMILES for 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one is CC(=O)CC1OB(O)c2cc(Oc3cnccn3)ccc21.
What is the InChIKey of 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one?
The InChIKey is LKVFIOOSRAUCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BN2O4/c1-9(18)6-13-11-3-2-10(7-12(11)15(19)21-13)20-14-8-16-4-5-17-14/h2-5,7-8,13,19H,6H2,1H3.
What are the key properties of 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one?
1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one has a molecular weight of 284.08 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)propan-2-one is sourced from PubChem (CID 59525424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).