3-bromopyrrolidin-2-one

C4H6BrNO — CID 10103471

IUPAC3-bromopyrrolidin-2-one
SMILESO=C1NCCC1Br
InChIInChI=1S/C4H6BrNO/c5-3-1-2-6-4(3)7/h3H,1-2H2,(H,6,7)
InChIKeyGVPDRYJFYUWXQK-UHFFFAOYSA-N
MW164.00 g/mol
LogP0.27
Rot. Bonds

About 3-bromopyrrolidin-2-one

3-bromopyrrolidin-2-one (PubChem CID 10103471) has the molecular formula C4H6BrNO and a molecular weight of 164.00 g/mol. Its IUPAC name is 3-bromopyrrolidin-2-one.

Molecular Properties

Compound Name3-bromopyrrolidin-2-one
PubChem CID10103471
Molecular FormulaC4H6BrNO
Molecular Weight164.00 g/mol
Exact Mass162.96
IUPAC Name3-bromopyrrolidin-2-one
SMILESO=C1NCCC1Br
InChIInChI=1S/C4H6BrNO/c5-3-1-2-6-4(3)7/h3H,1-2H2,(H,6,7)
InChIKeyGVPDRYJFYUWXQK-UHFFFAOYSA-N
XLogP0.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.00
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromopyrrolidin-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-bromopyrrolidin-2-one?
The IUPAC name of 3-bromopyrrolidin-2-one (CID 10103471) is 3-bromopyrrolidin-2-one.
What is the SMILES notation for 3-bromopyrrolidin-2-one?
The canonical SMILES for 3-bromopyrrolidin-2-one is O=C1NCCC1Br.
What is the InChIKey of 3-bromopyrrolidin-2-one?
The InChIKey is GVPDRYJFYUWXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrNO/c5-3-1-2-6-4(3)7/h3H,1-2H2,(H,6,7).
What are the key properties of 3-bromopyrrolidin-2-one?
3-bromopyrrolidin-2-one has a molecular weight of 164.00 g/mol, XLogP of 0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyrrolidin-2-one is sourced from PubChem (CID 10103471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).