3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one

C11H11BrFNO2 — CID 81497344

IUPAC3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one
SMILESCN1CCC(Oc2cc(F)ccc2Br)C1=O
InChIInChI=1S/C11H11BrFNO2/c1-14-5-4-9(11(14)15)16-10-6-7(13)2-3-8(10)12/h2-3,6,9H,4-5H2,1H3
InChIKeyHZWHGPPQJOODBJ-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.20
Rot. Bonds2

About 3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one

3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one (PubChem CID 81497344) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is 3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one
PubChem CID81497344
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one
SMILESCN1CCC(Oc2cc(F)ccc2Br)C1=O
InChIInChI=1S/C11H11BrFNO2/c1-14-5-4-9(11(14)15)16-10-6-7(13)2-3-8(10)12/h2-3,6,9H,4-5H2,1H3
InChIKeyHZWHGPPQJOODBJ-UHFFFAOYSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one (CID 81497344) is 3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one is CN1CCC(Oc2cc(F)ccc2Br)C1=O.
What is the InChIKey of 3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one?
The InChIKey is HZWHGPPQJOODBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c1-14-5-4-9(11(14)15)16-10-6-7(13)2-3-8(10)12/h2-3,6,9H,4-5H2,1H3.
What are the key properties of 3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one?
3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one has a molecular weight of 288.12 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluorophenoxy)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 81497344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).