1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one

C12H9Br2NO — CID 168502076

IUPAC1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Br)ccc2Br)C1
InChIInChI=1S/C12H9Br2NO/c1-2-8-5-12(16)15(7-8)11-6-9(13)3-4-10(11)14/h1,3-4,6,8H,5,7H2
InChIKeyJQLNSKKHRSNUTG-UHFFFAOYSA-N
MW343.02 g/mol
LogP3.20
Rot. Bonds1

About 1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one

1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502076) has the molecular formula C12H9Br2NO and a molecular weight of 343.02 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168502076
Molecular FormulaC12H9Br2NO
Molecular Weight343.02 g/mol
Exact Mass340.91
IUPAC Name1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(Br)ccc2Br)C1
InChIInChI=1S/C12H9Br2NO/c1-2-8-5-12(16)15(7-8)11-6-9(13)3-4-10(11)14/h1,3-4,6,8H,5,7H2
InChIKeyJQLNSKKHRSNUTG-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.02
LogP ≤ 53.20
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-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502117
1-(2-amino-5-bromo-3-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501268
1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502349
1-(2,5-dibromophenyl)-4-ethenylpyrrolidin-2-one
CID 168685715
1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501058
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147
2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502797
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516
1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502607
4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168502435
1-(2-chloro-4-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168502395

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one (CID 168502076) is 1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cc(Br)ccc2Br)C1.
What is the InChIKey of 1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is JQLNSKKHRSNUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NO/c1-2-8-5-12(16)15(7-8)11-6-9(13)3-4-10(11)14/h1,3-4,6,8H,5,7H2.
What are the key properties of 1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one?
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 343.02 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).