3-bromo-1-(2-methoxyethyl)pyrrolidin-2-one

C7H12BrNO2 — CID 63790343

IUPAC3-bromo-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(Br)C1=O
InChIInChI=1S/C7H12BrNO2/c1-11-5-4-9-3-2-6(8)7(9)10/h6H,2-5H2,1H3
InChIKeyZMWZNYQRLBMALV-UHFFFAOYSA-N
MW222.08 g/mol
LogP0.63
Rot. Bonds3

About 3-bromo-1-(2-methoxyethyl)pyrrolidin-2-one

3-bromo-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 63790343) has the molecular formula C7H12BrNO2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 3-bromo-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID63790343
Molecular FormulaC7H12BrNO2
Molecular Weight222.08 g/mol
Exact Mass221.01
IUPAC Name3-bromo-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(Br)C1=O
InChIInChI=1S/C7H12BrNO2/c1-11-5-4-9-3-2-6(8)7(9)10/h6H,2-5H2,1H3
InChIKeyZMWZNYQRLBMALV-UHFFFAOYSA-N
XLogP0.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(2-methoxyethyl)pyrrolidin-2-one (CID 63790343) is 3-bromo-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CCC(Br)C1=O.
What is the InChIKey of 3-bromo-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is ZMWZNYQRLBMALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO2/c1-11-5-4-9-3-2-6(8)7(9)10/h6H,2-5H2,1H3.
What are the key properties of 3-bromo-1-(2-methoxyethyl)pyrrolidin-2-one?
3-bromo-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 222.08 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 63790343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).