4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile

C14H10BNO3 — CID 25010447

IUPAC4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2cccc3c2COB3O)cc1
InChIInChI=1S/C14H10BNO3/c16-8-10-4-6-11(7-5-10)19-14-3-1-2-13-12(14)9-18-15(13)17/h1-7,17H,9H2
InChIKeyJHCANABFXFFJEV-UHFFFAOYSA-N
MW251.05 g/mol
LogP1.57
Rot. Bonds2

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

4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile (PubChem CID 25010447) has the molecular formula C14H10BNO3 and a molecular weight of 251.05 g/mol. Its IUPAC name is 4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile.

Molecular Properties

Compound Name4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile
PubChem CID25010447
Molecular FormulaC14H10BNO3
Molecular Weight251.05 g/mol
Exact Mass251.08
IUPAC Name4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2cccc3c2COB3O)cc1
InChIInChI=1S/C14H10BNO3/c16-8-10-4-6-11(7-5-10)19-14-3-1-2-13-12(14)9-18-15(13)17/h1-7,17H,9H2
InChIKeyJHCANABFXFFJEV-UHFFFAOYSA-N
XLogP1.57
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.05
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate
CID 162372196
1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile
CID 11845750
4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile
CID 69455787
2-amino-3-(4-cyanophenoxy)benzamide
CID 115546962
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole
CID 22346826
4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)sulfanyl]benzonitrile
CID 147743372
ethyl 2-[5-cyano-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]phenoxy]acetate
CID 67440007
4-[2-(furan-2-yl)phenoxy]benzonitrile
CID 168525428
4-(3-methoxyphenoxy)benzonitrile
CID 15643687
4-[2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)acetyl]benzonitrile
CID 58404092
4,5-diphenoxybenzene-1,2-dicarbonitrile
CID 680327

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile?
The IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile (CID 25010447) is 4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile.
What is the SMILES notation for 4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile?
The canonical SMILES for 4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile is N#Cc1ccc(Oc2cccc3c2COB3O)cc1.
What is the InChIKey of 4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile?
The InChIKey is JHCANABFXFFJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BNO3/c16-8-10-4-6-11(7-5-10)19-14-3-1-2-13-12(14)9-18-15(13)17/h1-7,17H,9H2.
What are the key properties of 4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile?
4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile has a molecular weight of 251.05 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3H-2,1-benzoxaborol-4-yl)oxy]benzonitrile is sourced from PubChem (CID 25010447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).