5,8-difluoro-4H-chromene-2,3-dione

C9H4F2O3 — CID 130054778

IUPAC5,8-difluoro-4H-chromene-2,3-dione
SMILESO=C1Cc2c(F)ccc(F)c2OC1=O
InChIInChI=1S/C9H4F2O3/c10-5-1-2-6(11)8-4(5)3-7(12)9(13)14-8/h1-2H,3H2
InChIKeyPJRSEHCEZHDEOS-UHFFFAOYSA-N
MW198.12 g/mol
LogP1.00
Rot. Bonds

About 5,8-difluoro-4H-chromene-2,3-dione

5,8-difluoro-4H-chromene-2,3-dione (PubChem CID 130054778) has the molecular formula C9H4F2O3 and a molecular weight of 198.12 g/mol. Its IUPAC name is 5,8-difluoro-4H-chromene-2,3-dione.

Molecular Properties

Compound Name5,8-difluoro-4H-chromene-2,3-dione
PubChem CID130054778
Molecular FormulaC9H4F2O3
Molecular Weight198.12 g/mol
Exact Mass198.01
IUPAC Name5,8-difluoro-4H-chromene-2,3-dione
SMILESO=C1Cc2c(F)ccc(F)c2OC1=O
InChIInChI=1S/C9H4F2O3/c10-5-1-2-6(11)8-4(5)3-7(12)9(13)14-8/h1-2H,3H2
InChIKeyPJRSEHCEZHDEOS-UHFFFAOYSA-N
XLogP1.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.12
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-4H-chromene-2,3-dione?
The IUPAC name of 5,8-difluoro-4H-chromene-2,3-dione (CID 130054778) is 5,8-difluoro-4H-chromene-2,3-dione.
What is the SMILES notation for 5,8-difluoro-4H-chromene-2,3-dione?
The canonical SMILES for 5,8-difluoro-4H-chromene-2,3-dione is O=C1Cc2c(F)ccc(F)c2OC1=O.
What is the InChIKey of 5,8-difluoro-4H-chromene-2,3-dione?
The InChIKey is PJRSEHCEZHDEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2O3/c10-5-1-2-6(11)8-4(5)3-7(12)9(13)14-8/h1-2H,3H2.
What are the key properties of 5,8-difluoro-4H-chromene-2,3-dione?
5,8-difluoro-4H-chromene-2,3-dione has a molecular weight of 198.12 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-4H-chromene-2,3-dione is sourced from PubChem (CID 130054778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).