5-bromo-6-fluoroisoindole-1,3-dione

C8H3BrFNO2 — CID 118482271

IUPAC5-bromo-6-fluoroisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C8H3BrFNO2/c9-5-1-3-4(2-6(5)10)8(13)11-7(3)12/h1-2H,(H,11,12,13)
InChIKeyJTJIMGUPJAOICP-UHFFFAOYSA-N
MW244.02 g/mol
LogP1.47
Rot. Bonds

About 5-bromo-6-fluoroisoindole-1,3-dione

5-bromo-6-fluoroisoindole-1,3-dione (PubChem CID 118482271) has the molecular formula C8H3BrFNO2 and a molecular weight of 244.02 g/mol. Its IUPAC name is 5-bromo-6-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-6-fluoroisoindole-1,3-dione
PubChem CID118482271
Molecular FormulaC8H3BrFNO2
Molecular Weight244.02 g/mol
Exact Mass242.93
IUPAC Name5-bromo-6-fluoroisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(Br)c(F)cc21
InChIInChI=1S/C8H3BrFNO2/c9-5-1-3-4(2-6(5)10)8(13)11-7(3)12/h1-2H,(H,11,12,13)
InChIKeyJTJIMGUPJAOICP-UHFFFAOYSA-N
XLogP1.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.02
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoroisoindole-1,3-dione?
The IUPAC name of 5-bromo-6-fluoroisoindole-1,3-dione (CID 118482271) is 5-bromo-6-fluoroisoindole-1,3-dione.
What is the SMILES notation for 5-bromo-6-fluoroisoindole-1,3-dione?
The canonical SMILES for 5-bromo-6-fluoroisoindole-1,3-dione is O=C1NC(=O)c2cc(Br)c(F)cc21.
What is the InChIKey of 5-bromo-6-fluoroisoindole-1,3-dione?
The InChIKey is JTJIMGUPJAOICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrFNO2/c9-5-1-3-4(2-6(5)10)8(13)11-7(3)12/h1-2H,(H,11,12,13).
What are the key properties of 5-bromo-6-fluoroisoindole-1,3-dione?
5-bromo-6-fluoroisoindole-1,3-dione has a molecular weight of 244.02 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 118482271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).