3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

C13H10BrFN2O3 — CID 146309889

IUPAC3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(Br)cc(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C13H10BrFN2O3/c14-9-4-6(15)3-7-8(9)5-17(13(7)20)10-1-2-11(18)16-12(10)19/h3-4,10H,1-2,5H2,(H,16,18,19)
InChIKeyDZNZYGDEMJTGKW-UHFFFAOYSA-N
MW341.14 g/mol
LogP1.35
Rot. Bonds1

About 3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione

3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 146309889) has the molecular formula C13H10BrFN2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is 3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID146309889
Molecular FormulaC13H10BrFN2O3
Molecular Weight341.14 g/mol
Exact Mass339.99
IUPAC Name3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(Br)cc(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C13H10BrFN2O3/c14-9-4-6(15)3-7-8(9)5-17(13(7)20)10-1-2-11(18)16-12(10)19/h3-4,10H,1-2,5H2,(H,16,18,19)
InChIKeyDZNZYGDEMJTGKW-UHFFFAOYSA-N
XLogP1.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (CID 146309889) is 3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is O=C1CCC(N2Cc3c(Br)cc(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is DZNZYGDEMJTGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3/c14-9-4-6(15)3-7-8(9)5-17(13(7)20)10-1-2-11(18)16-12(10)19/h3-4,10H,1-2,5H2,(H,16,18,19).
What are the key properties of 3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 341.14 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 146309889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).