1-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one

C11H12BClO5 — CID 90457734

IUPAC1-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
SMILESCOc1cc(OCC(C)=O)c(Cl)c2c1COB2O
InChIInChI=1S/C11H12BClO5/c1-6(14)4-17-9-3-8(16-2)7-5-18-12(15)10(7)11(9)13/h3,15H,4-5H2,1-2H3
InChIKeySZMVJLNZUHZCNF-UHFFFAOYSA-N
MW270.48 g/mol
LogP0.53
Rot. Bonds4

About 1-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one

1-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one (PubChem CID 90457734) has the molecular formula C11H12BClO5 and a molecular weight of 270.48 g/mol. Its IUPAC name is 1-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one.

Molecular Properties

Compound Name1-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
PubChem CID90457734
Molecular FormulaC11H12BClO5
Molecular Weight270.48 g/mol
Exact Mass270.05
IUPAC Name1-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one
SMILESCOc1cc(OCC(C)=O)c(Cl)c2c1COB2O
InChIInChI=1S/C11H12BClO5/c1-6(14)4-17-9-3-8(16-2)7-5-18-12(15)10(7)11(9)13/h3,15H,4-5H2,1-2H3
InChIKeySZMVJLNZUHZCNF-UHFFFAOYSA-N
XLogP0.53
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.48
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
The IUPAC name of 1-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one (CID 90457734) is 1-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one.
What is the SMILES notation for 1-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
The canonical SMILES for 1-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one is COc1cc(OCC(C)=O)c(Cl)c2c1COB2O.
What is the InChIKey of 1-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
The InChIKey is SZMVJLNZUHZCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BClO5/c1-6(14)4-17-9-3-8(16-2)7-5-18-12(15)10(7)11(9)13/h3,15H,4-5H2,1-2H3.
What are the key properties of 1-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one?
1-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one has a molecular weight of 270.48 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-one is sourced from PubChem (CID 90457734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).