7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole

C10H12BClO2 — CID 142601963

IUPAC7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole
SMILESCc1ccc2c(c1Cl)B(O)OC2(C)C
InChIInChI=1S/C10H12BClO2/c1-6-4-5-7-8(9(6)12)11(13)14-10(7,2)3/h4-5,13H,1-3H3
InChIKeyMMBQHTOJSJBEFY-UHFFFAOYSA-N
MW210.47 g/mol
LogP1.60
Rot. Bonds

About 7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole

7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole (PubChem CID 142601963) has the molecular formula C10H12BClO2 and a molecular weight of 210.47 g/mol. Its IUPAC name is 7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole.

Molecular Properties

Compound Name7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole
PubChem CID142601963
Molecular FormulaC10H12BClO2
Molecular Weight210.47 g/mol
Exact Mass210.06
IUPAC Name7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole
SMILESCc1ccc2c(c1Cl)B(O)OC2(C)C
InChIInChI=1S/C10H12BClO2/c1-6-4-5-7-8(9(6)12)11(13)14-10(7,2)3/h4-5,13H,1-3H3
InChIKeyMMBQHTOJSJBEFY-UHFFFAOYSA-N
XLogP1.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.47
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole?
The IUPAC name of 7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole (CID 142601963) is 7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole.
What is the SMILES notation for 7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole?
The canonical SMILES for 7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole is Cc1ccc2c(c1Cl)B(O)OC2(C)C.
What is the InChIKey of 7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole?
The InChIKey is MMBQHTOJSJBEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BClO2/c1-6-4-5-7-8(9(6)12)11(13)14-10(7,2)3/h4-5,13H,1-3H3.
What are the key properties of 7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole?
7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole has a molecular weight of 210.47 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-hydroxy-3,3,6-trimethyl-2,1-benzoxaborole is sourced from PubChem (CID 142601963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).