5-bromo-1-methylpyrrolidin-2-one

C5H8BrNO — CID 123191216

IUPAC5-bromo-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CCC1Br
InChIInChI=1S/C5H8BrNO/c1-7-4(6)2-3-5(7)8/h4H,2-3H2,1H3
InChIKeyXNCFQLXATLZBHC-UHFFFAOYSA-N
MW178.03 g/mol
LogP0.96
Rot. Bonds

About 5-bromo-1-methylpyrrolidin-2-one

5-bromo-1-methylpyrrolidin-2-one (PubChem CID 123191216) has the molecular formula C5H8BrNO and a molecular weight of 178.03 g/mol. Its IUPAC name is 5-bromo-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-bromo-1-methylpyrrolidin-2-one
PubChem CID123191216
Molecular FormulaC5H8BrNO
Molecular Weight178.03 g/mol
Exact Mass176.98
IUPAC Name5-bromo-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CCC1Br
InChIInChI=1S/C5H8BrNO/c1-7-4(6)2-3-5(7)8/h4H,2-3H2,1H3
InChIKeyXNCFQLXATLZBHC-UHFFFAOYSA-N
XLogP0.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.03
LogP ≤ 50.96
H-Bond Donors ≤ 50
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-bromo-1-methylpyrrolidin-2-one?
The IUPAC name of 5-bromo-1-methylpyrrolidin-2-one (CID 123191216) is 5-bromo-1-methylpyrrolidin-2-one.
What is the SMILES notation for 5-bromo-1-methylpyrrolidin-2-one?
The canonical SMILES for 5-bromo-1-methylpyrrolidin-2-one is CN1C(=O)CCC1Br.
What is the InChIKey of 5-bromo-1-methylpyrrolidin-2-one?
The InChIKey is XNCFQLXATLZBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO/c1-7-4(6)2-3-5(7)8/h4H,2-3H2,1H3.
What are the key properties of 5-bromo-1-methylpyrrolidin-2-one?
5-bromo-1-methylpyrrolidin-2-one has a molecular weight of 178.03 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methylpyrrolidin-2-one is sourced from PubChem (CID 123191216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).