2-boronobenzoic acid

C7H7BO4 — CID 2733985

IUPAC2-boronobenzoic acid
SMILESO=C(O)c1ccccc1B(O)O
InChIInChI=1S/C7H7BO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,11-12H,(H,9,10)
InChIKeyKWNPRVWFJOSGMZ-UHFFFAOYSA-N
MW165.94 g/mol
LogP-0.94
Rot. Bonds2

About 2-boronobenzoic acid

2-boronobenzoic acid (PubChem CID 2733985) has the molecular formula C7H7BO4 and a molecular weight of 165.94 g/mol. Its IUPAC name is 2-boronobenzoic acid.

Molecular Properties

Compound Name2-boronobenzoic acid
PubChem CID2733985
Molecular FormulaC7H7BO4
Molecular Weight165.94 g/mol
Exact Mass166.04
IUPAC Name2-boronobenzoic acid
SMILESO=C(O)c1ccccc1B(O)O
InChIInChI=1S/C7H7BO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,11-12H,(H,9,10)
InChIKeyKWNPRVWFJOSGMZ-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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Related Compounds

hydron;phthalic acid
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CID 66717184
CID 66717184
phthalic acid;hydrobromide
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2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid
CID 175026663
3-borono-2-ethylbenzoic acid
CID 69482595
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
CID 174469049
CID 174469049
boric acid;bis(2-hydroxybenzoic acid);zinc
CID 5360530
[2-(ethylcarbamoyl)phenyl]boronic acid
CID 77231606
bis(oxygen(2-));phthalic acid;titanium(4+)
CID 161084506
barium(2+);hydride;phthalic acid
CID 173000011
hydride;phthalic acid;rubidium(1+)
CID 173256629

Frequently Asked Questions

What is the IUPAC name of 2-boronobenzoic acid?
The IUPAC name of 2-boronobenzoic acid (CID 2733985) is 2-boronobenzoic acid.
What is the SMILES notation for 2-boronobenzoic acid?
The canonical SMILES for 2-boronobenzoic acid is O=C(O)c1ccccc1B(O)O.
What is the InChIKey of 2-boronobenzoic acid?
The InChIKey is KWNPRVWFJOSGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,11-12H,(H,9,10).
What are the key properties of 2-boronobenzoic acid?
2-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 2-boronobenzoic acid is sourced from PubChem (CID 2733985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).