4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile

C15H9BN2O3 — CID 24806574

IUPAC4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1C#N
InChIInChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2
InChIKeyUBMGTTRDNUKZMT-UHFFFAOYSA-N
MW276.06 g/mol
LogP1.44
Rot. Bonds2

About 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile

4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile (PubChem CID 24806574) has the molecular formula C15H9BN2O3 and a molecular weight of 276.06 g/mol. Its IUPAC name is 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile
PubChem CID24806574
Molecular FormulaC15H9BN2O3
Molecular Weight276.06 g/mol
Exact Mass276.07
IUPAC Name4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1C#N
InChIInChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2
InChIKeyUBMGTTRDNUKZMT-UHFFFAOYSA-N
XLogP1.44
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.06
LogP ≤ 51.44
H-Bond Donors ≤ 51
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 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile (CID 24806574) is 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1C#N.
What is the InChIKey of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile?
The InChIKey is UBMGTTRDNUKZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2.
What are the key properties of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile?
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile has a molecular weight of 276.06 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 24806574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).