5-bromopyrrolidin-2-one

C4H6BrNO — CID 14509905

IUPAC5-bromopyrrolidin-2-one
SMILESO=C1CCC(Br)N1
InChIInChI=1S/C4H6BrNO/c5-3-1-2-4(7)6-3/h3H,1-2H2,(H,6,7)
InChIKeyUOLKKQYTAYPDNQ-UHFFFAOYSA-N
MW164.00 g/mol
LogP0.62
Rot. Bonds

About 5-bromopyrrolidin-2-one

5-bromopyrrolidin-2-one (PubChem CID 14509905) has the molecular formula C4H6BrNO and a molecular weight of 164.00 g/mol. Its IUPAC name is 5-bromopyrrolidin-2-one.

Molecular Properties

Compound Name5-bromopyrrolidin-2-one
PubChem CID14509905
Molecular FormulaC4H6BrNO
Molecular Weight164.00 g/mol
Exact Mass162.96
IUPAC Name5-bromopyrrolidin-2-one
SMILESO=C1CCC(Br)N1
InChIInChI=1S/C4H6BrNO/c5-3-1-2-4(7)6-3/h3H,1-2H2,(H,6,7)
InChIKeyUOLKKQYTAYPDNQ-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromopyrrolidin-2-one?
The IUPAC name of 5-bromopyrrolidin-2-one (CID 14509905) is 5-bromopyrrolidin-2-one.
What is the SMILES notation for 5-bromopyrrolidin-2-one?
The canonical SMILES for 5-bromopyrrolidin-2-one is O=C1CCC(Br)N1.
What is the InChIKey of 5-bromopyrrolidin-2-one?
The InChIKey is UOLKKQYTAYPDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrNO/c5-3-1-2-4(7)6-3/h3H,1-2H2,(H,6,7).
What are the key properties of 5-bromopyrrolidin-2-one?
5-bromopyrrolidin-2-one has a molecular weight of 164.00 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyrrolidin-2-one is sourced from PubChem (CID 14509905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).