3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione

C12H11BrClNO2 — CID 67935768

IUPAC3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione
SMILESCC(c1ccc(Cl)cc1)N1C(=O)CC(Br)C1=O
InChIInChI=1S/C12H11BrClNO2/c1-7(8-2-4-9(14)5-3-8)15-11(16)6-10(13)12(15)17/h2-5,7,10H,6H2,1H3
InChIKeyALVUWNZSGKSBCP-UHFFFAOYSA-N
MW316.58 g/mol
LogP2.92
Rot. Bonds2

About 3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione

3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione (PubChem CID 67935768) has the molecular formula C12H11BrClNO2 and a molecular weight of 316.58 g/mol. Its IUPAC name is 3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione
PubChem CID67935768
Molecular FormulaC12H11BrClNO2
Molecular Weight316.58 g/mol
Exact Mass314.97
IUPAC Name3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione
SMILESCC(c1ccc(Cl)cc1)N1C(=O)CC(Br)C1=O
InChIInChI=1S/C12H11BrClNO2/c1-7(8-2-4-9(14)5-3-8)15-11(16)6-10(13)12(15)17/h2-5,7,10H,6H2,1H3
InChIKeyALVUWNZSGKSBCP-UHFFFAOYSA-N
XLogP2.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.58
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione (CID 67935768) is 3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione is CC(c1ccc(Cl)cc1)N1C(=O)CC(Br)C1=O.
What is the InChIKey of 3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione?
The InChIKey is ALVUWNZSGKSBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO2/c1-7(8-2-4-9(14)5-3-8)15-11(16)6-10(13)12(15)17/h2-5,7,10H,6H2,1H3.
What are the key properties of 3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione?
3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione has a molecular weight of 316.58 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[1-(4-chlorophenyl)ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 67935768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).