2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol

C13H10BClO2 — CID 59855523

IUPAC2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol
SMILESOc1cc(Cl)ccc1B1OCc2ccccc21
InChIInChI=1S/C13H10BClO2/c15-10-5-6-12(13(16)7-10)14-11-4-2-1-3-9(11)8-17-14/h1-7,16H,8H2
InChIKeyNVBWBUHCBPUPLF-UHFFFAOYSA-N
MW244.49 g/mol
LogP1.68
Rot. Bonds1

About 2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol

2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol (PubChem CID 59855523) has the molecular formula C13H10BClO2 and a molecular weight of 244.49 g/mol. Its IUPAC name is 2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol.

Molecular Properties

Compound Name2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol
PubChem CID59855523
Molecular FormulaC13H10BClO2
Molecular Weight244.49 g/mol
Exact Mass244.05
IUPAC Name2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol
SMILESOc1cc(Cl)ccc1B1OCc2ccccc21
InChIInChI=1S/C13H10BClO2/c15-10-5-6-12(13(16)7-10)14-11-4-2-1-3-9(11)8-17-14/h1-7,16H,8H2
InChIKeyNVBWBUHCBPUPLF-UHFFFAOYSA-N
XLogP1.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.49
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol 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

5-chloro-1-methyl-3H-2,1-benzoxaborole;5-fluoro-1-methyl-3H-2,1-benzoxaborole;1-methyl-3H-2,1-benzoxaborole
CID 161115206
1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
CID 140657530
benzene-1,2-diol;4-chlorobenzene-1,2-diol
CID 22153361
1-thiophen-3-yl-3H-2,1-benzoxaborole
CID 59008762
1-(2,6-diethylphenyl)-3H-2,1-benzoxaborole
CID 59008768
3H-2,1-benzoxaborol-1-yloxidanium
CID 149257702
4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol
CID 171689350
(4-chloro-2-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 15942376
(3-chlorophenyl)-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methanol
CID 162648491
1-[(5-chloro-3H-2,1-benzoxaborol-1-yl)amino]propan-2-ol
CID 90145687
1-(1-benzothiophen-3-yl)-5-fluoro-3H-2,1-benzoxaborole
CID 59008805
CID 131883434
CID 131883434

Frequently Asked Questions

What is the IUPAC name of 2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol?
The IUPAC name of 2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol (CID 59855523) is 2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol.
What is the SMILES notation for 2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol?
The canonical SMILES for 2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol is Oc1cc(Cl)ccc1B1OCc2ccccc21.
What is the InChIKey of 2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol?
The InChIKey is NVBWBUHCBPUPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BClO2/c15-10-5-6-12(13(16)7-10)14-11-4-2-1-3-9(11)8-17-14/h1-7,16H,8H2.
What are the key properties of 2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol?
2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol has a molecular weight of 244.49 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-2,1-benzoxaborol-1-yl)-5-chlorophenol is sourced from PubChem (CID 59855523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).