5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid

C11H9ClN2O5 — CID 168691533

IUPAC5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)ncc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H9ClN2O5/c12-8-2-6(11(18)19)7(3-13-8)14-4-5(10(16)17)1-9(14)15/h2-3,5H,1,4H2,(H,16,17)(H,18,19)
InChIKeyHEFKHMKUJCLUFK-UHFFFAOYSA-N
MW284.65 g/mol
LogP0.87
Rot. Bonds3

About 5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid

5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid (PubChem CID 168691533) has the molecular formula C11H9ClN2O5 and a molecular weight of 284.65 g/mol. Its IUPAC name is 5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid
PubChem CID168691533
Molecular FormulaC11H9ClN2O5
Molecular Weight284.65 g/mol
Exact Mass284.02
IUPAC Name5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)ncc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C11H9ClN2O5/c12-8-2-6(11(18)19)7(3-13-8)14-4-5(10(16)17)1-9(14)15/h2-3,5H,1,4H2,(H,16,17)(H,18,19)
InChIKeyHEFKHMKUJCLUFK-UHFFFAOYSA-N
XLogP0.87
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.65
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-2-oxopyrrolidin-1-yl)-6-chloropyridine-3-carboxylic acid
CID 168701054
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692144
5-bromo-2-(4-carboxy-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168691534
1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691853
1-(2-bromo-5-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 81262940
1-(5-chloro-2-sulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691682
1-(6-chloro-4-methyl-3-pyridinyl)-4-hydroxypyrrolidin-2-one
CID 168702660
1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691970
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696
1-(6-bromo-2-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691094
(3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076252
1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50874094

Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid?
The IUPAC name of 5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid (CID 168691533) is 5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid.
What is the SMILES notation for 5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid?
The canonical SMILES for 5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid is O=C(O)c1cc(Cl)ncc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid?
The InChIKey is HEFKHMKUJCLUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O5/c12-8-2-6(11(18)19)7(3-13-8)14-4-5(10(16)17)1-9(14)15/h2-3,5H,1,4H2,(H,16,17)(H,18,19).
What are the key properties of 5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid?
5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid has a molecular weight of 284.65 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxy-2-oxopyrrolidin-1-yl)-2-chloropyridine-4-carboxylic acid is sourced from PubChem (CID 168691533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).