1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one

C13H11BrFNO — CID 168501058

IUPAC1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(C)c(Br)cc2F)C1
InChIInChI=1S/C13H11BrFNO/c1-3-9-5-13(17)16(7-9)12-4-8(2)10(14)6-11(12)15/h1,4,6,9H,5,7H2,2H3
InChIKeyOJGCRGPJEDVCCI-UHFFFAOYSA-N
MW296.14 g/mol
LogP2.88
Rot. Bonds1

About 1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one

1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168501058) has the molecular formula C13H11BrFNO and a molecular weight of 296.14 g/mol. Its IUPAC name is 1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168501058
Molecular FormulaC13H11BrFNO
Molecular Weight296.14 g/mol
Exact Mass295.00
IUPAC Name1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(C)c(Br)cc2F)C1
InChIInChI=1S/C13H11BrFNO/c1-3-9-5-13(17)16(7-9)12-4-8(2)10(14)6-11(12)15/h1,4,6,9H,5,7H2,2H3
InChIKeyOJGCRGPJEDVCCI-UHFFFAOYSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 52.88
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

4-(aminomethyl)-1-(4-bromo-2-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168659759
1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501268
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168501973
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076
1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502349
1-(3,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502729
1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502117
1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501330
4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168501187
1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168501213

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one (CID 168501058) is 1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cc(C)c(Br)cc2F)C1.
What is the InChIKey of 1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is OJGCRGPJEDVCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO/c1-3-9-5-13(17)16(7-9)12-4-8(2)10(14)6-11(12)15/h1,4,6,9H,5,7H2,2H3.
What are the key properties of 1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one?
1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 296.14 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).