1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one

C12H12BrNO — CID 175482680

IUPAC1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one
SMILESC=CC1C(=O)CCN1c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO/c1-2-11-12(15)7-8-14(11)10-5-3-9(13)4-6-10/h2-6,11H,1,7-8H2
InChIKeyNFPLXHIQHQEJEJ-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.78
Rot. Bonds2

About 1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one

1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one (PubChem CID 175482680) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one
PubChem CID175482680
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one
SMILESC=CC1C(=O)CCN1c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO/c1-2-11-12(15)7-8-14(11)10-5-3-9(13)4-6-10/h2-6,11H,1,7-8H2
InChIKeyNFPLXHIQHQEJEJ-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one?
The IUPAC name of 1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one (CID 175482680) is 1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one?
The canonical SMILES for 1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one is C=CC1C(=O)CCN1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one?
The InChIKey is NFPLXHIQHQEJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-2-11-12(15)7-8-14(11)10-5-3-9(13)4-6-10/h2-6,11H,1,7-8H2.
What are the key properties of 1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one?
1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one has a molecular weight of 266.14 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-ethenylpyrrolidin-3-one is sourced from PubChem (CID 175482680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).