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

C12H8BN3O3 — CID 122178900

IUPAC5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C12H8BN3O3/c14-4-9-5-16-12(6-15-9)19-10-2-1-8-7-18-13(17)11(8)3-10/h1-3,5-6,17H,7H2
InChIKeyZHYRWDLBRKJSGM-UHFFFAOYSA-N
MW253.03 g/mol
LogP0.36
Rot. Bonds2

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

5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonitrile (PubChem CID 122178900) has the molecular formula C12H8BN3O3 and a molecular weight of 253.03 g/mol. Its IUPAC name is 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonitrile
PubChem CID122178900
Molecular FormulaC12H8BN3O3
Molecular Weight253.03 g/mol
Exact Mass253.07
IUPAC Name5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C12H8BN3O3/c14-4-9-5-16-12(6-15-9)19-10-2-1-8-7-18-13(17)11(8)3-10/h1-3,5-6,17H,7H2
InChIKeyZHYRWDLBRKJSGM-UHFFFAOYSA-N
XLogP0.36
TPSA88.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.03
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonitrile 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-carbonitrile?
The IUPAC name of 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonitrile (CID 122178900) is 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonitrile is N#Cc1cnc(Oc2ccc3c(c2)B(O)OC3)cn1.
What is the InChIKey of 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonitrile?
The InChIKey is ZHYRWDLBRKJSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BN3O3/c14-4-9-5-16-12(6-15-9)19-10-2-1-8-7-18-13(17)11(8)3-10/h1-3,5-6,17H,7H2.
What are the key properties of 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonitrile?
5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carbonitrile has a molecular weight of 253.03 g/mol, XLogP of 0.36, 2 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-carbonitrile is sourced from PubChem (CID 122178900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).