2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate

C11H10BClO5 — CID 140761947

IUPAC2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
SMILESCC(=O)COC(=O)c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C11H10BClO5/c1-6(14)4-17-11(15)8-3-9-7(2-10(8)13)5-18-12(9)16/h2-3,16H,4-5H2,1H3
InChIKeyFFTOJGPXSVZBJR-UHFFFAOYSA-N
MW268.46 g/mol
LogP0.30
Rot. Bonds3

About 2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate

2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate (PubChem CID 140761947) has the molecular formula C11H10BClO5 and a molecular weight of 268.46 g/mol. Its IUPAC name is 2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate.

Molecular Properties

Compound Name2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
PubChem CID140761947
Molecular FormulaC11H10BClO5
Molecular Weight268.46 g/mol
Exact Mass268.03
IUPAC Name2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
SMILESCC(=O)COC(=O)c1cc2c(cc1Cl)COB2O
InChIInChI=1S/C11H10BClO5/c1-6(14)4-17-11(15)8-3-9-7(2-10(8)13)5-18-12(9)16/h2-3,16H,4-5H2,1H3
InChIKeyFFTOJGPXSVZBJR-UHFFFAOYSA-N
XLogP0.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.46
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761746
5-chloro-1-hydroxy-6-(4-sulfosulfanylbutanoyl)-3H-2,1-benzoxaborole
CID 153095584
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propan-2-one
CID 58404079
5-chloro-6-[(6-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-2-(3-oxobutoxy)pyridine-3-carbonitrile
CID 90113318
O-propyl N-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamothioate
CID 147675055
(E)-1-(5-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-(2-chloroprop-2-enoxy)methanimine
CID 91810813
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
3-phenylprop-2-ynyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761844
6-[(6-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]-5-fluoro-2-(5-oxohexoxy)pyridine-3-carbonitrile
CID 53346445
methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate
CID 139271327
1-hydroxy-5-methyl-3,7-dihydrooxaborolo[3,4-f][2,1]benzoxaborole
CID 59420255
2-oxopropyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975114

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
The IUPAC name of 2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate (CID 140761947) is 2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate.
What is the SMILES notation for 2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
The canonical SMILES for 2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate is CC(=O)COC(=O)c1cc2c(cc1Cl)COB2O.
What is the InChIKey of 2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
The InChIKey is FFTOJGPXSVZBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BClO5/c1-6(14)4-17-11(15)8-3-9-7(2-10(8)13)5-18-12(9)16/h2-3,16H,4-5H2,1H3.
What are the key properties of 2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate has a molecular weight of 268.46 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate is sourced from PubChem (CID 140761947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).