CID 89325839

C12H10BFO3 — CID 89325839

IUPAC—
SMILES[B]C1=C(F)C(OC(=O)c2ccccc2)C(O)C1
InChIInChI=1S/C12H10BFO3/c13-8-6-9(15)11(10(8)14)17-12(16)7-4-2-1-3-5-7/h1-5,9,11,15H,6H2
InChIKeyWKWMPAURLMWHPG-UHFFFAOYSA-N
MW232.02 g/mol
LogP1.33
Rot. Bonds2

About CID 89325839

CID 89325839 (PubChem CID 89325839) has the molecular formula C12H10BFO3 and a molecular weight of 232.02 g/mol.

Molecular Properties

Compound NameCID 89325839
PubChem CID89325839
Molecular FormulaC12H10BFO3
Molecular Weight232.02 g/mol
Exact Mass232.07
IUPAC Name—
SMILES[B]C1=C(F)C(OC(=O)c2ccccc2)C(O)C1
InChIInChI=1S/C12H10BFO3/c13-8-6-9(15)11(10(8)14)17-12(16)7-4-2-1-3-5-7/h1-5,9,11,15H,6H2
InChIKeyWKWMPAURLMWHPG-UHFFFAOYSA-N
XLogP1.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.02
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
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CID 70302229
[(3R,4R)-4-benzoyloxy-1-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of CID 89325839?
The IUPAC name of CID 89325839 (CID 89325839) is not available.
What is the SMILES notation for CID 89325839?
The canonical SMILES for CID 89325839 is [B]C1=C(F)C(OC(=O)c2ccccc2)C(O)C1.
What is the InChIKey of CID 89325839?
The InChIKey is WKWMPAURLMWHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BFO3/c13-8-6-9(15)11(10(8)14)17-12(16)7-4-2-1-3-5-7/h1-5,9,11,15H,6H2.
What are the key properties of CID 89325839?
CID 89325839 has a molecular weight of 232.02 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89325839 is sourced from PubChem (CID 89325839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).