3-boronobenzoic acid

C7H7BO4 — CID 2733957

IUPAC3-boronobenzoic acid
SMILESO=C(O)c1cccc(B(O)O)c1
InChIInChI=1S/C7H7BO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H,9,10)
InChIKeyDBVFWZMQJQMJCB-UHFFFAOYSA-N
MW165.94 g/mol
LogP-0.94
Rot. Bonds2

About 3-boronobenzoic acid

3-boronobenzoic acid (PubChem CID 2733957) has the molecular formula C7H7BO4 and a molecular weight of 165.94 g/mol. Its IUPAC name is 3-boronobenzoic acid.

Molecular Properties

Compound Name3-boronobenzoic acid
PubChem CID2733957
Molecular FormulaC7H7BO4
Molecular Weight165.94 g/mol
Exact Mass166.04
IUPAC Name3-boronobenzoic acid
SMILESO=C(O)c1cccc(B(O)O)c1
InChIInChI=1S/C7H7BO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H,9,10)
InChIKeyDBVFWZMQJQMJCB-UHFFFAOYSA-N
XLogP-0.94
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.94
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
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-boronobenzoic acid?
The IUPAC name of 3-boronobenzoic acid (CID 2733957) is 3-boronobenzoic acid.
What is the SMILES notation for 3-boronobenzoic acid?
The canonical SMILES for 3-boronobenzoic acid is O=C(O)c1cccc(B(O)O)c1.
What is the InChIKey of 3-boronobenzoic acid?
The InChIKey is DBVFWZMQJQMJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H,9,10).
What are the key properties of 3-boronobenzoic acid?
3-boronobenzoic acid has a molecular weight of 165.94 g/mol, XLogP of -0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-boronobenzoic acid is sourced from PubChem (CID 2733957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).