5-boronocyclohepta-1,4,6-triene-1-carboxylic acid

C8H9BO4 — CID 143103160

IUPAC5-boronocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESO=C(O)C1=CCC=C(B(O)O)C=C1
InChIInChI=1S/C8H9BO4/c10-8(11)6-2-1-3-7(5-4-6)9(12)13/h2-5,12-13H,1H2,(H,10,11)
InChIKeyOGATXNKJRHBPTK-UHFFFAOYSA-N
MW179.97 g/mol
LogP-0.10
Rot. Bonds2

About 5-boronocyclohepta-1,4,6-triene-1-carboxylic acid

5-boronocyclohepta-1,4,6-triene-1-carboxylic acid (PubChem CID 143103160) has the molecular formula C8H9BO4 and a molecular weight of 179.97 g/mol. Its IUPAC name is 5-boronocyclohepta-1,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name5-boronocyclohepta-1,4,6-triene-1-carboxylic acid
PubChem CID143103160
Molecular FormulaC8H9BO4
Molecular Weight179.97 g/mol
Exact Mass180.06
IUPAC Name5-boronocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESO=C(O)C1=CCC=C(B(O)O)C=C1
InChIInChI=1S/C8H9BO4/c10-8(11)6-2-1-3-7(5-4-6)9(12)13/h2-5,12-13H,1H2,(H,10,11)
InChIKeyOGATXNKJRHBPTK-UHFFFAOYSA-N
XLogP-0.10
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.97
LogP ≤ 5-0.10
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 5-boronocyclohepta-1,4,6-triene-1-carboxylic acid?
The IUPAC name of 5-boronocyclohepta-1,4,6-triene-1-carboxylic acid (CID 143103160) is 5-boronocyclohepta-1,4,6-triene-1-carboxylic acid.
What is the SMILES notation for 5-boronocyclohepta-1,4,6-triene-1-carboxylic acid?
The canonical SMILES for 5-boronocyclohepta-1,4,6-triene-1-carboxylic acid is O=C(O)C1=CCC=C(B(O)O)C=C1.
What is the InChIKey of 5-boronocyclohepta-1,4,6-triene-1-carboxylic acid?
The InChIKey is OGATXNKJRHBPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BO4/c10-8(11)6-2-1-3-7(5-4-6)9(12)13/h2-5,12-13H,1H2,(H,10,11).
What are the key properties of 5-boronocyclohepta-1,4,6-triene-1-carboxylic acid?
5-boronocyclohepta-1,4,6-triene-1-carboxylic acid has a molecular weight of 179.97 g/mol, XLogP of -0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-boronocyclohepta-1,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 143103160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).