5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde

C12H9BN2O4 — CID 170992544

IUPAC5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde
SMILESO=Cc1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C12H9BN2O4/c16-6-9-4-15-12(5-14-9)19-10-2-1-8-7-18-13(17)11(8)3-10/h1-6,17H,7H2
InChIKeyCZBCFMFICZCDGT-UHFFFAOYSA-N
MW256.03 g/mol
LogP0.30
Rot. Bonds3

About 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde

5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde (PubChem CID 170992544) has the molecular formula C12H9BN2O4 and a molecular weight of 256.03 g/mol. Its IUPAC name is 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde.

Molecular Properties

Compound Name5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde
PubChem CID170992544
Molecular FormulaC12H9BN2O4
Molecular Weight256.03 g/mol
Exact Mass256.07
IUPAC Name5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde
SMILESO=Cc1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C12H9BN2O4/c16-6-9-4-15-12(5-14-9)19-10-2-1-8-7-18-13(17)11(8)3-10/h1-6,17H,7H2
InChIKeyCZBCFMFICZCDGT-UHFFFAOYSA-N
XLogP0.30
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.03
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde 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 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde?
The IUPAC name of 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde (CID 170992544) is 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde.
What is the SMILES notation for 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde?
The canonical SMILES for 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde is O=Cc1cnc(Oc2ccc3c(c2)B(O)OC3)cn1.
What is the InChIKey of 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde?
The InChIKey is CZBCFMFICZCDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BN2O4/c16-6-9-4-15-12(5-14-9)19-10-2-1-8-7-18-13(17)11(8)3-10/h1-6,17H,7H2.
What are the key properties of 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde?
5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde has a molecular weight of 256.03 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbaldehyde is sourced from PubChem (CID 170992544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).