6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde

C11H9FO3 — CID 165441892

IUPAC6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde
SMILESCC1(C=O)Cc2cc(F)ccc2C(=O)O1
InChIInChI=1S/C11H9FO3/c1-11(6-13)5-7-4-8(12)2-3-9(7)10(14)15-11/h2-4,6H,5H2,1H3
InChIKeyJTKZZKNNRNYOJA-UHFFFAOYSA-N
MW208.19 g/mol
LogP1.50
Rot. Bonds1

About 6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde

6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde (PubChem CID 165441892) has the molecular formula C11H9FO3 and a molecular weight of 208.19 g/mol. Its IUPAC name is 6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde
PubChem CID165441892
Molecular FormulaC11H9FO3
Molecular Weight208.19 g/mol
Exact Mass208.05
IUPAC Name6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde
SMILESCC1(C=O)Cc2cc(F)ccc2C(=O)O1
InChIInChI=1S/C11H9FO3/c1-11(6-13)5-7-4-8(12)2-3-9(7)10(14)15-11/h2-4,6H,5H2,1H3
InChIKeyJTKZZKNNRNYOJA-UHFFFAOYSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde?
The IUPAC name of 6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde (CID 165441892) is 6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde.
What is the SMILES notation for 6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde?
The canonical SMILES for 6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde is CC1(C=O)Cc2cc(F)ccc2C(=O)O1.
What is the InChIKey of 6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde?
The InChIKey is JTKZZKNNRNYOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO3/c1-11(6-13)5-7-4-8(12)2-3-9(7)10(14)15-11/h2-4,6H,5H2,1H3.
What are the key properties of 6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde?
6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde has a molecular weight of 208.19 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carbaldehyde is sourced from PubChem (CID 165441892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).