1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole

C9H11BO2 — CID 130120936

IUPAC1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole
SMILESCc1cc(C)c2c(c1)COB2O
InChIInChI=1S/C9H11BO2/c1-6-3-7(2)9-8(4-6)5-12-10(9)11/h3-4,11H,5H2,1-2H3
InChIKeyQUIWTMOPLLJWTF-UHFFFAOYSA-N
MW162.00 g/mol
LogP0.52
Rot. Bonds

About 1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole

1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole (PubChem CID 130120936) has the molecular formula C9H11BO2 and a molecular weight of 162.00 g/mol. Its IUPAC name is 1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole
PubChem CID130120936
Molecular FormulaC9H11BO2
Molecular Weight162.00 g/mol
Exact Mass162.09
IUPAC Name1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole
SMILESCc1cc(C)c2c(c1)COB2O
InChIInChI=1S/C9H11BO2/c1-6-3-7(2)9-8(4-6)5-12-10(9)11/h3-4,11H,5H2,1-2H3
InChIKeyQUIWTMOPLLJWTF-UHFFFAOYSA-N
XLogP0.52
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.00
LogP ≤ 50.52
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 1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole?
The IUPAC name of 1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole (CID 130120936) is 1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole?
The canonical SMILES for 1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole is Cc1cc(C)c2c(c1)COB2O.
What is the InChIKey of 1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole?
The InChIKey is QUIWTMOPLLJWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO2/c1-6-3-7(2)9-8(4-6)5-12-10(9)11/h3-4,11H,5H2,1-2H3.
What are the key properties of 1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole?
1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole has a molecular weight of 162.00 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5,7-dimethyl-3H-2,1-benzoxaborole is sourced from PubChem (CID 130120936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).