4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate

C14H12BNO4 — CID 162372196

IUPAC4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate
SMILESN#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1.O
InChIInChI=1S/C14H10BNO3.H2O/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17;/h1-7,17H,9H2;1H2
InChIKeyOSZGWAAHVSRMON-UHFFFAOYSA-N
MW269.07 g/mol
LogP0.74
Rot. Bonds2

About 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate

4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate (PubChem CID 162372196) has the molecular formula C14H12BNO4 and a molecular weight of 269.07 g/mol. Its IUPAC name is 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate.

Molecular Properties

Compound Name4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate
PubChem CID162372196
Molecular FormulaC14H12BNO4
Molecular Weight269.07 g/mol
Exact Mass269.09
IUPAC Name4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate
SMILESN#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1.O
InChIInChI=1S/C14H10BNO3.H2O/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17;/h1-7,17H,9H2;1H2
InChIKeyOSZGWAAHVSRMON-UHFFFAOYSA-N
XLogP0.74
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.07
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]benzonitrile;hydrate?
The IUPAC name of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate (CID 162372196) is 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate.
What is the SMILES notation for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate?
The canonical SMILES for 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate is N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1.O.
What is the InChIKey of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate?
The InChIKey is OSZGWAAHVSRMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BNO3.H2O/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17;/h1-7,17H,9H2;1H2.
What are the key properties of 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate?
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile;hydrate has a molecular weight of 269.07 g/mol, XLogP of 0.74, 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-5-yl)oxy]benzonitrile;hydrate is sourced from PubChem (CID 162372196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).