(3-chloro-1,2-benzoxazol-5-yl)boronic acid

C7H5BClNO3 — CID 167714834

IUPAC(3-chloro-1,2-benzoxazol-5-yl)boronic acid
SMILESOB(O)c1ccc2onc(Cl)c2c1
InChIInChI=1S/C7H5BClNO3/c9-7-5-3-4(8(11)12)1-2-6(5)13-10-7/h1-3,11-12H
InChIKeyQZFVRIQITRDBLP-UHFFFAOYSA-N
MW197.39 g/mol
LogP0.16
Rot. Bonds1

About (3-chloro-1,2-benzoxazol-5-yl)boronic acid

(3-chloro-1,2-benzoxazol-5-yl)boronic acid (PubChem CID 167714834) has the molecular formula C7H5BClNO3 and a molecular weight of 197.39 g/mol. Its IUPAC name is (3-chloro-1,2-benzoxazol-5-yl)boronic acid.

Molecular Properties

Compound Name(3-chloro-1,2-benzoxazol-5-yl)boronic acid
PubChem CID167714834
Molecular FormulaC7H5BClNO3
Molecular Weight197.39 g/mol
Exact Mass197.01
IUPAC Name(3-chloro-1,2-benzoxazol-5-yl)boronic acid
SMILESOB(O)c1ccc2onc(Cl)c2c1
InChIInChI=1S/C7H5BClNO3/c9-7-5-3-4(8(11)12)1-2-6(5)13-10-7/h1-3,11-12H
InChIKeyQZFVRIQITRDBLP-UHFFFAOYSA-N
XLogP0.16
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.39
LogP ≤ 50.16
H-Bond Donors ≤ 52
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-1,2-benzoxazol-5-yl)boronic acid?
The IUPAC name of (3-chloro-1,2-benzoxazol-5-yl)boronic acid (CID 167714834) is (3-chloro-1,2-benzoxazol-5-yl)boronic acid.
What is the SMILES notation for (3-chloro-1,2-benzoxazol-5-yl)boronic acid?
The canonical SMILES for (3-chloro-1,2-benzoxazol-5-yl)boronic acid is OB(O)c1ccc2onc(Cl)c2c1.
What is the InChIKey of (3-chloro-1,2-benzoxazol-5-yl)boronic acid?
The InChIKey is QZFVRIQITRDBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BClNO3/c9-7-5-3-4(8(11)12)1-2-6(5)13-10-7/h1-3,11-12H.
What are the key properties of (3-chloro-1,2-benzoxazol-5-yl)boronic acid?
(3-chloro-1,2-benzoxazol-5-yl)boronic acid has a molecular weight of 197.39 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1,2-benzoxazol-5-yl)boronic acid is sourced from PubChem (CID 167714834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).