2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one

C13H17BrN2O — CID 55125872

IUPAC2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCCC1c1cccnc1
InChIInChI=1S/C13H17BrN2O/c1-2-11(14)13(17)16-8-4-6-12(16)10-5-3-7-15-9-10/h3,5,7,9,11-12H,2,4,6,8H2,1H3
InChIKeyQSZSKQUOMGQVQU-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.92
Rot. Bonds3

About 2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one

2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one (PubChem CID 55125872) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one
PubChem CID55125872
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCCC1c1cccnc1
InChIInChI=1S/C13H17BrN2O/c1-2-11(14)13(17)16-8-4-6-12(16)10-5-3-7-15-9-10/h3,5,7,9,11-12H,2,4,6,8H2,1H3
InChIKeyQSZSKQUOMGQVQU-UHFFFAOYSA-N
XLogP2.92
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-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 2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one (CID 55125872) is 2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one is CCC(Br)C(=O)N1CCCC1c1cccnc1.
What is the InChIKey of 2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one?
The InChIKey is QSZSKQUOMGQVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-2-11(14)13(17)16-8-4-6-12(16)10-5-3-7-15-9-10/h3,5,7,9,11-12H,2,4,6,8H2,1H3.
What are the key properties of 2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one?
2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one has a molecular weight of 297.20 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 55125872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).