3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile

C14H9BClNO3 — CID 67326675

IUPAC3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)B(O)OC3)c(Cl)c1
InChIInChI=1S/C14H9BClNO3/c16-13-5-9(7-17)1-4-14(13)20-11-3-2-10-8-19-15(18)12(10)6-11/h1-6,18H,8H2
InChIKeyULWHVOQVYWZRIJ-UHFFFAOYSA-N
MW285.50 g/mol
LogP2.22
Rot. Bonds2

About 3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile

3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile (PubChem CID 67326675) has the molecular formula C14H9BClNO3 and a molecular weight of 285.50 g/mol. Its IUPAC name is 3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile
PubChem CID67326675
Molecular FormulaC14H9BClNO3
Molecular Weight285.50 g/mol
Exact Mass285.04
IUPAC Name3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)B(O)OC3)c(Cl)c1
InChIInChI=1S/C14H9BClNO3/c16-13-5-9(7-17)1-4-14(13)20-11-3-2-10-8-19-15(18)12(10)6-11/h1-6,18H,8H2
InChIKeyULWHVOQVYWZRIJ-UHFFFAOYSA-N
XLogP2.22
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 52.22
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 3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile?
The IUPAC name of 3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile (CID 67326675) is 3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile is N#Cc1ccc(Oc2ccc3c(c2)B(O)OC3)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile?
The InChIKey is ULWHVOQVYWZRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BClNO3/c16-13-5-9(7-17)1-4-14(13)20-11-3-2-10-8-19-15(18)12(10)6-11/h1-6,18H,8H2.
What are the key properties of 3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile?
3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile has a molecular weight of 285.50 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]benzonitrile is sourced from PubChem (CID 67326675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).