2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile

C14H10BNO2 — CID 52911171

IUPAC2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile
SMILESN#Cc1ccccc1-c1cccc2c1B(O)OC2
InChIInChI=1S/C14H10BNO2/c16-8-10-4-1-2-6-12(10)13-7-3-5-11-9-18-15(17)14(11)13/h1-7,17H,9H2
InChIKeyPLTJIGAJQILREP-UHFFFAOYSA-N
MW235.05 g/mol
LogP1.44
Rot. Bonds1

About 2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile

2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile (PubChem CID 52911171) has the molecular formula C14H10BNO2 and a molecular weight of 235.05 g/mol. Its IUPAC name is 2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile.

Molecular Properties

Compound Name2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile
PubChem CID52911171
Molecular FormulaC14H10BNO2
Molecular Weight235.05 g/mol
Exact Mass235.08
IUPAC Name2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile
SMILESN#Cc1ccccc1-c1cccc2c1B(O)OC2
InChIInChI=1S/C14H10BNO2/c16-8-10-4-1-2-6-12(10)13-7-3-5-11-9-18-15(17)14(11)13/h1-7,17H,9H2
InChIKeyPLTJIGAJQILREP-UHFFFAOYSA-N
XLogP1.44
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.05
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile 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 2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile?
The IUPAC name of 2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile (CID 52911171) is 2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile.
What is the SMILES notation for 2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile?
The canonical SMILES for 2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile is N#Cc1ccccc1-c1cccc2c1B(O)OC2.
What is the InChIKey of 2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile?
The InChIKey is PLTJIGAJQILREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BNO2/c16-8-10-4-1-2-6-12(10)13-7-3-5-11-9-18-15(17)14(11)13/h1-7,17H,9H2.
What are the key properties of 2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile?
2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile has a molecular weight of 235.05 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)benzonitrile is sourced from PubChem (CID 52911171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).