1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one

C12H9BrFNO — CID 168502147

IUPAC1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C12H9BrFNO/c1-2-8-5-12(16)15(7-8)9-3-4-11(14)10(13)6-9/h1,3-4,6,8H,5,7H2
InChIKeyDIUVERSLDYJMNW-UHFFFAOYSA-N
MW282.11 g/mol
LogP2.57
Rot. Bonds1

About 1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one

1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502147) has the molecular formula C12H9BrFNO and a molecular weight of 282.11 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168502147
Molecular FormulaC12H9BrFNO
Molecular Weight282.11 g/mol
Exact Mass280.99
IUPAC Name1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C12H9BrFNO/c1-2-8-5-12(16)15(7-8)9-3-4-11(14)10(13)6-9/h1,3-4,6,8H,5,7H2
InChIKeyDIUVERSLDYJMNW-UHFFFAOYSA-N
XLogP2.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.11
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502729
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715381
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718709
1-(6-bromo-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502280
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501058
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 168500928
[1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676978
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076
1-dibenzofuran-2-yl-4-ethynylpyrrolidin-2-one
CID 168502232

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one (CID 168502147) is 1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2ccc(F)c(Br)c2)C1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is DIUVERSLDYJMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO/c1-2-8-5-12(16)15(7-8)9-3-4-11(14)10(13)6-9/h1,3-4,6,8H,5,7H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one?
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 282.11 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).