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

C₁₁H₁₀BClO₅ — CID 140761947

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 Name: 2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
• PubChem CID: 140761947
• Molecular Formula: C₁₁H₁₀BClO₅
• Molecular Weight: 268.46 g/mol
• Exact Mass: 268.03
• IUPAC Name: 2-oxopropyl 5-chloro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
• SMILES: CC(=O)COC(=O)c1cc2c(cc1Cl)COB2O
• InChI: 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
• InChIKey: FFTOJGPXSVZBJR-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.46
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 140761947 — identifiers, structure, computed properties (public domain)

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