3-bromo-1-phenylpyrrolidin-2-one

C10H10BrNO — CID 3465232

IUPAC3-bromo-1-phenylpyrrolidin-2-one
SMILESO=C1C(Br)CCN1c1ccccc1
InChIInChI=1S/C10H10BrNO/c11-9-6-7-12(10(9)13)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyOXRJWDQGHVJQAU-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.19
Rot. Bonds1

About 3-bromo-1-phenylpyrrolidin-2-one

3-bromo-1-phenylpyrrolidin-2-one (PubChem CID 3465232) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 3-bromo-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-phenylpyrrolidin-2-one
PubChem CID3465232
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name3-bromo-1-phenylpyrrolidin-2-one
SMILESO=C1C(Br)CCN1c1ccccc1
InChIInChI=1S/C10H10BrNO/c11-9-6-7-12(10(9)13)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyOXRJWDQGHVJQAU-UHFFFAOYSA-N
XLogP2.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-1-phenylpyrrolidin-2-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 3-bromo-1-phenylpyrrolidin-2-one?
The IUPAC name of 3-bromo-1-phenylpyrrolidin-2-one (CID 3465232) is 3-bromo-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-phenylpyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-phenylpyrrolidin-2-one is O=C1C(Br)CCN1c1ccccc1.
What is the InChIKey of 3-bromo-1-phenylpyrrolidin-2-one?
The InChIKey is OXRJWDQGHVJQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c11-9-6-7-12(10(9)13)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 3-bromo-1-phenylpyrrolidin-2-one?
3-bromo-1-phenylpyrrolidin-2-one has a molecular weight of 240.10 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 3465232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).