7-fluoro-4,4-dimethylisochromene-1,3-dione

C11H9FO3 — CID 21428655

IUPAC7-fluoro-4,4-dimethylisochromene-1,3-dione
SMILESCC1(C)C(=O)OC(=O)c2cc(F)ccc21
InChIInChI=1S/C11H9FO3/c1-11(2)8-4-3-6(12)5-7(8)9(13)15-10(11)14/h3-5H,1-2H3
InChIKeyBMVUHHDVQGVRGI-UHFFFAOYSA-N
MW208.19 g/mol
LogP1.80
Rot. Bonds

About 7-fluoro-4,4-dimethylisochromene-1,3-dione

7-fluoro-4,4-dimethylisochromene-1,3-dione (PubChem CID 21428655) has the molecular formula C11H9FO3 and a molecular weight of 208.19 g/mol. Its IUPAC name is 7-fluoro-4,4-dimethylisochromene-1,3-dione.

Molecular Properties

Compound Name7-fluoro-4,4-dimethylisochromene-1,3-dione
PubChem CID21428655
Molecular FormulaC11H9FO3
Molecular Weight208.19 g/mol
Exact Mass208.05
IUPAC Name7-fluoro-4,4-dimethylisochromene-1,3-dione
SMILESCC1(C)C(=O)OC(=O)c2cc(F)ccc21
InChIInChI=1S/C11H9FO3/c1-11(2)8-4-3-6(12)5-7(8)9(13)15-10(11)14/h3-5H,1-2H3
InChIKeyBMVUHHDVQGVRGI-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4,4-dimethylisochromene-1,3-dione?
The IUPAC name of 7-fluoro-4,4-dimethylisochromene-1,3-dione (CID 21428655) is 7-fluoro-4,4-dimethylisochromene-1,3-dione.
What is the SMILES notation for 7-fluoro-4,4-dimethylisochromene-1,3-dione?
The canonical SMILES for 7-fluoro-4,4-dimethylisochromene-1,3-dione is CC1(C)C(=O)OC(=O)c2cc(F)ccc21.
What is the InChIKey of 7-fluoro-4,4-dimethylisochromene-1,3-dione?
The InChIKey is BMVUHHDVQGVRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO3/c1-11(2)8-4-3-6(12)5-7(8)9(13)15-10(11)14/h3-5H,1-2H3.
What are the key properties of 7-fluoro-4,4-dimethylisochromene-1,3-dione?
7-fluoro-4,4-dimethylisochromene-1,3-dione has a molecular weight of 208.19 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4,4-dimethylisochromene-1,3-dione is sourced from PubChem (CID 21428655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).