3-bromo-1-methylpyrrolidin-2-one

C5H8BrNO — CID 11182954

IUPAC3-bromo-1-methylpyrrolidin-2-one
SMILESCN1CCC(Br)C1=O
InChIInChI=1S/C5H8BrNO/c1-7-3-2-4(6)5(7)8/h4H,2-3H2,1H3
InChIKeyNFFDSZJZQBYUKM-UHFFFAOYSA-N
MW178.03 g/mol
LogP0.61
Rot. Bonds

About 3-bromo-1-methylpyrrolidin-2-one

3-bromo-1-methylpyrrolidin-2-one (PubChem CID 11182954) has the molecular formula C5H8BrNO and a molecular weight of 178.03 g/mol. Its IUPAC name is 3-bromo-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-methylpyrrolidin-2-one
PubChem CID11182954
Molecular FormulaC5H8BrNO
Molecular Weight178.03 g/mol
Exact Mass176.98
IUPAC Name3-bromo-1-methylpyrrolidin-2-one
SMILESCN1CCC(Br)C1=O
InChIInChI=1S/C5H8BrNO/c1-7-3-2-4(6)5(7)8/h4H,2-3H2,1H3
InChIKeyNFFDSZJZQBYUKM-UHFFFAOYSA-N
XLogP0.61
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 ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methylpyrrolidin-2-one?
The IUPAC name of 3-bromo-1-methylpyrrolidin-2-one (CID 11182954) is 3-bromo-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-methylpyrrolidin-2-one is CN1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-methylpyrrolidin-2-one?
The InChIKey is NFFDSZJZQBYUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO/c1-7-3-2-4(6)5(7)8/h4H,2-3H2,1H3.
What are the key properties of 3-bromo-1-methylpyrrolidin-2-one?
3-bromo-1-methylpyrrolidin-2-one has a molecular weight of 178.03 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methylpyrrolidin-2-one is sourced from PubChem (CID 11182954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).