6-boronopyridine-3-carboxylic acid

C6H6BNO4 — CID 71565295

IUPAC6-boronopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(B(O)O)nc1
InChIInChI=1S/C6H6BNO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3,11-12H,(H,9,10)
InChIKeyAXTRXVUTEWKAII-UHFFFAOYSA-N
MW166.93 g/mol
LogP-1.54
Rot. Bonds2

About 6-boronopyridine-3-carboxylic acid

6-boronopyridine-3-carboxylic acid (PubChem CID 71565295) has the molecular formula C6H6BNO4 and a molecular weight of 166.93 g/mol. Its IUPAC name is 6-boronopyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-boronopyridine-3-carboxylic acid
PubChem CID71565295
Molecular FormulaC6H6BNO4
Molecular Weight166.93 g/mol
Exact Mass167.04
IUPAC Name6-boronopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(B(O)O)nc1
InChIInChI=1S/C6H6BNO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3,11-12H,(H,9,10)
InChIKeyAXTRXVUTEWKAII-UHFFFAOYSA-N
XLogP-1.54
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.93
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pyridine-2,5-dicarboxylic acid
CID 158970171
6-aminopyridine-3-carboxylic acid;ethane
CID 142242146
6-acetylpyridine-3-carboxylic acid
CID 22323784
6-(aminomethyl)pyridine-3-carboxylic acid;dihydrochloride
CID 71741681
6-hydrazinylpyridine-3-carboxylic acid
CID 3782617
terephthalic acid
CID 160582437
6-(2-hydroxypropyl)pyridine-3-carboxylic acid
CID 68757151
6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;hydrochloride
CID 158925044
3-borono-4-methoxybenzoic acid
CID 42614541
hydrazine;6-hydrazinylpyridine-3-carboxylic acid
CID 166604204
6-methylsulfonylpyridine-3-carboxylic acid
CID 53429616
6-chlorosulfonylpyridine-3-carboxylic acid
CID 58017306

Frequently Asked Questions

What is the IUPAC name of 6-boronopyridine-3-carboxylic acid?
The IUPAC name of 6-boronopyridine-3-carboxylic acid (CID 71565295) is 6-boronopyridine-3-carboxylic acid.
What is the SMILES notation for 6-boronopyridine-3-carboxylic acid?
The canonical SMILES for 6-boronopyridine-3-carboxylic acid is O=C(O)c1ccc(B(O)O)nc1.
What is the InChIKey of 6-boronopyridine-3-carboxylic acid?
The InChIKey is AXTRXVUTEWKAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BNO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3,11-12H,(H,9,10).
What are the key properties of 6-boronopyridine-3-carboxylic acid?
6-boronopyridine-3-carboxylic acid has a molecular weight of 166.93 g/mol, XLogP of -1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-boronopyridine-3-carboxylic acid is sourced from PubChem (CID 71565295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).