3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid

C10H11BO4 — CID 50898347

IUPAC3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid
SMILESO=C(O)CCc1cccc2c1B(O)OC2
InChIInChI=1S/C10H11BO4/c12-9(13)5-4-7-2-1-3-8-6-15-11(14)10(7)8/h1-3,14H,4-6H2,(H,12,13)
InChIKeyCEVOKIPNIZQANN-UHFFFAOYSA-N
MW206.01 g/mol
LogP-0.08
Rot. Bonds3

About 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid

3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid (PubChem CID 50898347) has the molecular formula C10H11BO4 and a molecular weight of 206.01 g/mol. Its IUPAC name is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid
PubChem CID50898347
Molecular FormulaC10H11BO4
Molecular Weight206.01 g/mol
Exact Mass206.08
IUPAC Name3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid
SMILESO=C(O)CCc1cccc2c1B(O)OC2
InChIInChI=1S/C10H11BO4/c12-9(13)5-4-7-2-1-3-8-6-15-11(14)10(7)8/h1-3,14H,4-6H2,(H,12,13)
InChIKeyCEVOKIPNIZQANN-UHFFFAOYSA-N
XLogP-0.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.01
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
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 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid?
The IUPAC name of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid (CID 50898347) is 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid.
What is the SMILES notation for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid?
The canonical SMILES for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid is O=C(O)CCc1cccc2c1B(O)OC2.
What is the InChIKey of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid?
The InChIKey is CEVOKIPNIZQANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BO4/c12-9(13)5-4-7-2-1-3-8-6-15-11(14)10(7)8/h1-3,14H,4-6H2,(H,12,13).
What are the key properties of 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid?
3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid has a molecular weight of 206.01 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid is sourced from PubChem (CID 50898347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).