6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

C12H5FO3 — CID 87755914

IUPAC6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2c(F)ccc3cccc1c23
InChIInChI=1S/C12H5FO3/c13-8-5-4-6-2-1-3-7-9(6)10(8)12(15)16-11(7)14/h1-5H
InChIKeySXMBHJPFOBIYOL-UHFFFAOYSA-N
MW216.17 g/mol
LogP2.29
Rot. Bonds

About 6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (PubChem CID 87755914) has the molecular formula C12H5FO3 and a molecular weight of 216.17 g/mol. Its IUPAC name is 6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.

Molecular Properties

Compound Name6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
PubChem CID87755914
Molecular FormulaC12H5FO3
Molecular Weight216.17 g/mol
Exact Mass216.02
IUPAC Name6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2c(F)ccc3cccc1c23
InChIInChI=1S/C12H5FO3/c13-8-5-4-6-2-1-3-7-9(6)10(8)12(15)16-11(7)14/h1-5H
InChIKeySXMBHJPFOBIYOL-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 52.29
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 6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The IUPAC name of 6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (CID 87755914) is 6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.
What is the SMILES notation for 6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The canonical SMILES for 6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is O=C1OC(=O)c2c(F)ccc3cccc1c23.
What is the InChIKey of 6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The InChIKey is SXMBHJPFOBIYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5FO3/c13-8-5-4-6-2-1-3-7-9(6)10(8)12(15)16-11(7)14/h1-5H.
What are the key properties of 6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione has a molecular weight of 216.17 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is sourced from PubChem (CID 87755914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).