5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole

C15H14BClO2 — CID 140829353

IUPAC5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole
SMILESCc1ccc(-c2cc3c(cc2Cl)COB3O)cc1C
InChIInChI=1S/C15H14BClO2/c1-9-3-4-11(5-10(9)2)13-7-14-12(6-15(13)17)8-19-16(14)18/h3-7,18H,8H2,1-2H3
InChIKeyBUUBTALMFDQHJB-UHFFFAOYSA-N
MW272.54 g/mol
LogP2.84
Rot. Bonds1

About 5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole

5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 140829353) has the molecular formula C15H14BClO2 and a molecular weight of 272.54 g/mol. Its IUPAC name is 5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID140829353
Molecular FormulaC15H14BClO2
Molecular Weight272.54 g/mol
Exact Mass272.08
IUPAC Name5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole
SMILESCc1ccc(-c2cc3c(cc2Cl)COB3O)cc1C
InChIInChI=1S/C15H14BClO2/c1-9-3-4-11(5-10(9)2)13-7-14-12(6-15(13)17)8-19-16(14)18/h3-7,18H,8H2,1-2H3
InChIKeyBUUBTALMFDQHJB-UHFFFAOYSA-N
XLogP2.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-methylpyrrole
CID 140829402
5-chloro-6-(2-chlorothiophen-3-yl)-1-hydroxy-3H-2,1-benzoxaborole
CID 140829460
4-[5-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-2-pyridinyl]morpholine
CID 140829386
6-chloro-5-(3,4-dimethylphenyl)-1,3-dihydroindol-2-one
CID 144760752
1-hydroxy-5-methyl-3,7-dihydrooxaborolo[3,4-f][2,1]benzoxaborole
CID 59420255
5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 11845752
1-(3-chloro-4-methylphenyl)-2-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 158530517
2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761947
2,4-dichloro-6-(3,4-dimethylphenyl)phenol
CID 82107036
5-chloro-N-(cyclobutylmethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-amine
CID 142602015
O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
CID 147675055
1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole
CID 157201026

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole (CID 140829353) is 5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole is Cc1ccc(-c2cc3c(cc2Cl)COB3O)cc1C.
What is the InChIKey of 5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is BUUBTALMFDQHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BClO2/c1-9-3-4-11(5-10(9)2)13-7-14-12(6-15(13)17)8-19-16(14)18/h3-7,18H,8H2,1-2H3.
What are the key properties of 5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole?
5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 272.54 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(3,4-dimethylphenyl)-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 140829353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).