6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole

C11H13BO3 — CID 142601990

IUPAC6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2ccc(OC3CCC3)cc21
InChIInChI=1S/C11H13BO3/c13-12-11-6-10(15-9-2-1-3-9)5-4-8(11)7-14-12/h4-6,9,13H,1-3,7H2
InChIKeyQQSCAZYOBQKGJC-UHFFFAOYSA-N
MW204.03 g/mol
LogP0.84
Rot. Bonds2

About 6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole

6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole (PubChem CID 142601990) has the molecular formula C11H13BO3 and a molecular weight of 204.03 g/mol. Its IUPAC name is 6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole
PubChem CID142601990
Molecular FormulaC11H13BO3
Molecular Weight204.03 g/mol
Exact Mass204.10
IUPAC Name6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole
SMILESOB1OCc2ccc(OC3CCC3)cc21
InChIInChI=1S/C11H13BO3/c13-12-11-6-10(15-9-2-1-3-9)5-4-8(11)7-14-12/h4-6,9,13H,1-3,7H2
InChIKeyQQSCAZYOBQKGJC-UHFFFAOYSA-N
XLogP0.84
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.03
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole?
The IUPAC name of 6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole (CID 142601990) is 6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole?
The canonical SMILES for 6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole is OB1OCc2ccc(OC3CCC3)cc21.
What is the InChIKey of 6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole?
The InChIKey is QQSCAZYOBQKGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BO3/c13-12-11-6-10(15-9-2-1-3-9)5-4-8(11)7-14-12/h4-6,9,13H,1-3,7H2.
What are the key properties of 6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole?
6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole has a molecular weight of 204.03 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyloxy-1-hydroxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 142601990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).