3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione

C13H14BrClN2O2 — CID 62914482

IUPAC3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(Nc2cc(Br)ccc2Cl)C1=O
InChIInChI=1S/C13H14BrClN2O2/c1-2-5-17-12(18)7-11(13(17)19)16-10-6-8(14)3-4-9(10)15/h3-4,6,11,16H,2,5,7H2,1H3
InChIKeyXLKLFILWNPOPIR-UHFFFAOYSA-N
MW345.62 g/mol
LogP3.05
Rot. Bonds4

About 3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione

3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione (PubChem CID 62914482) has the molecular formula C13H14BrClN2O2 and a molecular weight of 345.62 g/mol. Its IUPAC name is 3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione
PubChem CID62914482
Molecular FormulaC13H14BrClN2O2
Molecular Weight345.62 g/mol
Exact Mass343.99
IUPAC Name3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione
SMILESCCCN1C(=O)CC(Nc2cc(Br)ccc2Cl)C1=O
InChIInChI=1S/C13H14BrClN2O2/c1-2-5-17-12(18)7-11(13(17)19)16-10-6-8(14)3-4-9(10)15/h3-4,6,11,16H,2,5,7H2,1H3
InChIKeyXLKLFILWNPOPIR-UHFFFAOYSA-N
XLogP3.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.62
LogP ≤ 53.05
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-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione?
The IUPAC name of 3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione (CID 62914482) is 3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione is CCCN1C(=O)CC(Nc2cc(Br)ccc2Cl)C1=O.
What is the InChIKey of 3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione?
The InChIKey is XLKLFILWNPOPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O2/c1-2-5-17-12(18)7-11(13(17)19)16-10-6-8(14)3-4-9(10)15/h3-4,6,11,16H,2,5,7H2,1H3.
What are the key properties of 3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione?
3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione has a molecular weight of 345.62 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chloroanilino)-1-propylpyrrolidine-2,5-dione is sourced from PubChem (CID 62914482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).