5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione

C15H17BrN2O2 — CID 63629916

IUPAC5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1CCC1CCCNC1
InChIInChI=1S/C15H17BrN2O2/c16-11-3-4-12-13(8-11)15(20)18(14(12)19)7-5-10-2-1-6-17-9-10/h3-4,8,10,17H,1-2,5-7,9H2
InChIKeySMORNOCEFXVSLZ-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.43
Rot. Bonds3

About 5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione

5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione (PubChem CID 63629916) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione
PubChem CID63629916
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1CCC1CCCNC1
InChIInChI=1S/C15H17BrN2O2/c16-11-3-4-12-13(8-11)15(20)18(14(12)19)7-5-10-2-1-6-17-9-10/h3-4,8,10,17H,1-2,5-7,9H2
InChIKeySMORNOCEFXVSLZ-UHFFFAOYSA-N
XLogP2.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.43
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 5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione (CID 63629916) is 5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione is O=C1c2ccc(Br)cc2C(=O)N1CCC1CCCNC1.
What is the InChIKey of 5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione?
The InChIKey is SMORNOCEFXVSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c16-11-3-4-12-13(8-11)15(20)18(14(12)19)7-5-10-2-1-6-17-9-10/h3-4,8,10,17H,1-2,5-7,9H2.
What are the key properties of 5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione?
5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione has a molecular weight of 337.22 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-piperidin-3-ylethyl)isoindole-1,3-dione is sourced from PubChem (CID 63629916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).