5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid

C12H9BrN2O3 — CID 168501919

IUPAC5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
SMILESC#CC1CC(=O)N(c2ncc(Br)cc2C(=O)O)C1
InChIInChI=1S/C12H9BrN2O3/c1-2-7-3-10(16)15(6-7)11-9(12(17)18)4-8(13)5-14-11/h1,4-5,7H,3,6H2,(H,17,18)
InChIKeyGSBIRMFDVNJGMD-UHFFFAOYSA-N
MW309.12 g/mol
LogP1.53
Rot. Bonds2

About 5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid

5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid (PubChem CID 168501919) has the molecular formula C12H9BrN2O3 and a molecular weight of 309.12 g/mol. Its IUPAC name is 5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
PubChem CID168501919
Molecular FormulaC12H9BrN2O3
Molecular Weight309.12 g/mol
Exact Mass307.98
IUPAC Name5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
SMILESC#CC1CC(=O)N(c2ncc(Br)cc2C(=O)O)C1
InChIInChI=1S/C12H9BrN2O3/c1-2-7-3-10(16)15(6-7)11-9(12(17)18)4-8(13)5-14-11/h1,4-5,7H,3,6H2,(H,17,18)
InChIKeyGSBIRMFDVNJGMD-UHFFFAOYSA-N
XLogP1.53
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(4-carboxy-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168691534
6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid
CID 168502499
1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168500913
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516
3-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylbenzoic acid
CID 168501140
1-(3-amino-5-bromo-2-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692100
1-(5-bromo-3-cyano-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 168697511
1-(5-bromo-3-fluoro-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 168697582
1-(5-bromo-3-formyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691547
1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168503065
4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one
CID 168502519
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid (CID 168501919) is 5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid is C#CC1CC(=O)N(c2ncc(Br)cc2C(=O)O)C1.
What is the InChIKey of 5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is GSBIRMFDVNJGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3/c1-2-7-3-10(16)15(6-7)11-9(12(17)18)4-8(13)5-14-11/h1,4-5,7H,3,6H2,(H,17,18).
What are the key properties of 5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid?
5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 309.12 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 168501919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).