1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one

C12H11BrFNO2 — CID 70650709

IUPAC1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one
SMILESO=C(CN1CCCC1=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFNO2/c13-8-3-4-9(10(14)6-8)11(16)7-15-5-1-2-12(15)17/h3-4,6H,1-2,5,7H2
InChIKeyWBAOUWIJOYBFTL-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.39
Rot. Bonds3

About 1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one

1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one (PubChem CID 70650709) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one
PubChem CID70650709
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Name1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one
SMILESO=C(CN1CCCC1=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H11BrFNO2/c13-8-3-4-9(10(14)6-8)11(16)7-15-5-1-2-12(15)17/h3-4,6H,1-2,5,7H2
InChIKeyWBAOUWIJOYBFTL-UHFFFAOYSA-N
XLogP2.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one (CID 70650709) is 1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one is O=C(CN1CCCC1=O)c1ccc(Br)cc1F.
What is the InChIKey of 1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one?
The InChIKey is WBAOUWIJOYBFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c13-8-3-4-9(10(14)6-8)11(16)7-15-5-1-2-12(15)17/h3-4,6H,1-2,5,7H2.
What are the key properties of 1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one?
1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one has a molecular weight of 300.13 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one is sourced from PubChem (CID 70650709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).