1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one

C12H11BrN2O2 — CID 168500913

IUPAC1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ncc(Br)cc2OC)C1
InChIInChI=1S/C12H11BrN2O2/c1-3-8-4-11(16)15(7-8)12-10(17-2)5-9(13)6-14-12/h1,5-6,8H,4,7H2,2H3
InChIKeyNVUGVYPPOGCDNF-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.84
Rot. Bonds2

About 1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one

1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168500913) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one
PubChem CID168500913
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ncc(Br)cc2OC)C1
InChIInChI=1S/C12H11BrN2O2/c1-3-8-4-11(16)15(7-8)12-10(17-2)5-9(13)6-14-12/h1,5-6,8H,4,7H2,2H3
InChIKeyNVUGVYPPOGCDNF-UHFFFAOYSA-N
XLogP1.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(5-bromo-3-methoxy-2-pyridinyl)pyrrolidin-2-one
CID 168699602
1-(5-bromo-3-methoxy-2-pyridinyl)-4-chloropyrrolidin-2-one
CID 168687878
5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168501919
1-(5-bromo-3-methoxy-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714145
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516
4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one
CID 168500948
6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid
CID 168502499
1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168501213
1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168503065
1-(5-chloro-2-methoxy-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501063
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389
1-(6-bromo-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502280

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one (CID 168500913) is 1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2ncc(Br)cc2OC)C1.
What is the InChIKey of 1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is NVUGVYPPOGCDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-3-8-4-11(16)15(7-8)12-10(17-2)5-9(13)6-14-12/h1,5-6,8H,4,7H2,2H3.
What are the key properties of 1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one?
1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 295.14 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168500913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).