5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole

C10H12BClO3 — CID 142601937

IUPAC5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole
SMILESCCCOc1cc(Cl)cc2c1B(O)OC2
InChIInChI=1S/C10H12BClO3/c1-2-3-14-9-5-8(12)4-7-6-15-11(13)10(7)9/h4-5,13H,2-3,6H2,1H3
InChIKeyAUUFYJAXHBLKPA-UHFFFAOYSA-N
MW226.47 g/mol
LogP1.35
Rot. Bonds3

About 5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole

5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole (PubChem CID 142601937) has the molecular formula C10H12BClO3 and a molecular weight of 226.47 g/mol. Its IUPAC name is 5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole
PubChem CID142601937
Molecular FormulaC10H12BClO3
Molecular Weight226.47 g/mol
Exact Mass226.06
IUPAC Name5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole
SMILESCCCOc1cc(Cl)cc2c1B(O)OC2
InChIInChI=1S/C10H12BClO3/c1-2-3-14-9-5-8(12)4-7-6-15-11(13)10(7)9/h4-5,13H,2-3,6H2,1H3
InChIKeyAUUFYJAXHBLKPA-UHFFFAOYSA-N
XLogP1.35
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.47
LogP ≤ 51.35
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 5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole?
The IUPAC name of 5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole (CID 142601937) is 5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole.
What is the SMILES notation for 5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole?
The canonical SMILES for 5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole is CCCOc1cc(Cl)cc2c1B(O)OC2.
What is the InChIKey of 5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole?
The InChIKey is AUUFYJAXHBLKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BClO3/c1-2-3-14-9-5-8(12)4-7-6-15-11(13)10(7)9/h4-5,13H,2-3,6H2,1H3.
What are the key properties of 5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole?
5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole has a molecular weight of 226.47 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-hydroxy-7-propoxy-3H-2,1-benzoxaborole is sourced from PubChem (CID 142601937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).