(2-chlorophenyl)-ethynylborinic acid

C8H6BClO — CID 66935417

IUPAC(2-chlorophenyl)-ethynylborinic acid
SMILESC#CB(O)c1ccccc1Cl
InChIInChI=1S/C8H6BClO/c1-2-9(11)7-5-3-4-6-8(7)10/h1,3-6,11H
InChIKeyJVCLFVAUWDKHGJ-UHFFFAOYSA-N
MW164.40 g/mol
LogP0.70
Rot. Bonds1

About (2-chlorophenyl)-ethynylborinic acid

(2-chlorophenyl)-ethynylborinic acid (PubChem CID 66935417) has the molecular formula C8H6BClO and a molecular weight of 164.40 g/mol. Its IUPAC name is (2-chlorophenyl)-ethynylborinic acid.

Molecular Properties

Compound Name(2-chlorophenyl)-ethynylborinic acid
PubChem CID66935417
Molecular FormulaC8H6BClO
Molecular Weight164.40 g/mol
Exact Mass164.02
IUPAC Name(2-chlorophenyl)-ethynylborinic acid
SMILESC#CB(O)c1ccccc1Cl
InChIInChI=1S/C8H6BClO/c1-2-9(11)7-5-3-4-6-8(7)10/h1,3-6,11H
InChIKeyJVCLFVAUWDKHGJ-UHFFFAOYSA-N
XLogP0.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-ethynylborinic acid?
The IUPAC name of (2-chlorophenyl)-ethynylborinic acid (CID 66935417) is (2-chlorophenyl)-ethynylborinic acid.
What is the SMILES notation for (2-chlorophenyl)-ethynylborinic acid?
The canonical SMILES for (2-chlorophenyl)-ethynylborinic acid is C#CB(O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-ethynylborinic acid?
The InChIKey is JVCLFVAUWDKHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BClO/c1-2-9(11)7-5-3-4-6-8(7)10/h1,3-6,11H.
What are the key properties of (2-chlorophenyl)-ethynylborinic acid?
(2-chlorophenyl)-ethynylborinic acid has a molecular weight of 164.40 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-ethynylborinic acid is sourced from PubChem (CID 66935417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).