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

C13H11BrN2O3 — CID 131988610

IUPAC1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1c2cccc(Br)c2CN1N1C(=O)CCCC1=O
InChIInChI=1S/C13H11BrN2O3/c14-10-4-1-3-8-9(10)7-15(13(8)19)16-11(17)5-2-6-12(16)18/h1,3-4H,2,5-7H2
InChIKeyBIMAYUNOJAVJBU-UHFFFAOYSA-N
MW323.15 g/mol
LogP1.86
Rot. Bonds1

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

1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (PubChem CID 131988610) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
PubChem CID131988610
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILESO=C1c2cccc(Br)c2CN1N1C(=O)CCCC1=O
InChIInChI=1S/C13H11BrN2O3/c14-10-4-1-3-8-9(10)7-15(13(8)19)16-11(17)5-2-6-12(16)18/h1,3-4H,2,5-7H2
InChIKeyBIMAYUNOJAVJBU-UHFFFAOYSA-N
XLogP1.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 51.86
H-Bond Donors ≤ 50
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 1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione (CID 131988610) is 1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is O=C1c2cccc(Br)c2CN1N1C(=O)CCCC1=O.
What is the InChIKey of 1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
The InChIKey is BIMAYUNOJAVJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c14-10-4-1-3-8-9(10)7-15(13(8)19)16-11(17)5-2-6-12(16)18/h1,3-4H,2,5-7H2.
What are the key properties of 1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione?
1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione has a molecular weight of 323.15 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 131988610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).