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

C13H11BrN2O3 — CID 69049011

IUPAC3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(Br)ccc3C2=O)C(=O)N1
InChIInChI=1S/C13H11BrN2O3/c14-8-1-2-9-7(5-8)6-16(13(9)19)10-3-4-11(17)15-12(10)18/h1-2,5,10H,3-4,6H2,(H,15,17,18)
InChIKeyCMRQAKJTXKOGSF-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.21
Rot. Bonds1

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

3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 69049011) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID69049011
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(Br)ccc3C2=O)C(=O)N1
InChIInChI=1S/C13H11BrN2O3/c14-8-1-2-9-7(5-8)6-16(13(9)19)10-3-4-11(17)15-12(10)18/h1-2,5,10H,3-4,6H2,(H,15,17,18)
InChIKeyCMRQAKJTXKOGSF-UHFFFAOYSA-N
XLogP1.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.21
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-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (CID 69049011) is 3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is O=C1CCC(N2Cc3cc(Br)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is CMRQAKJTXKOGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-8-1-2-9-7(5-8)6-16(13(9)19)10-3-4-11(17)15-12(10)18/h1-2,5,10H,3-4,6H2,(H,15,17,18).
What are the key properties of 3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 323.15 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 69049011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).