6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione

C8H8ClN3O3 — CID 168689959

IUPAC6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione
SMILESO=C1CC(Cl)CN1c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C8H8ClN3O3/c9-4-1-7(14)12(3-4)5-2-6(13)11-8(15)10-5/h2,4H,1,3H2,(H2,10,11,13,15)
InChIKeySHWPPBOIBCXRJF-UHFFFAOYSA-N
MW229.62 g/mol
LogP-0.59
Rot. Bonds1

About 6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione

6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione (PubChem CID 168689959) has the molecular formula C8H8ClN3O3 and a molecular weight of 229.62 g/mol. Its IUPAC name is 6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione
PubChem CID168689959
Molecular FormulaC8H8ClN3O3
Molecular Weight229.62 g/mol
Exact Mass229.03
IUPAC Name6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione
SMILESO=C1CC(Cl)CN1c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C8H8ClN3O3/c9-4-1-7(14)12(3-4)5-2-6(13)11-8(15)10-5/h2,4H,1,3H2,(H2,10,11,13,15)
InChIKeySHWPPBOIBCXRJF-UHFFFAOYSA-N
XLogP-0.59
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-1H-pyrimidine-2,4-dione
CID 168661390
1-(2,4-dioxo-1H-pyrimidin-6-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716225
4-chloro-1-(4-chlorophenyl)pyrrolidin-2-one
CID 168689223
5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168689651
1-(3-aminophenyl)-4-chloropyrrolidin-2-one
CID 168689822
1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one
CID 168689664
4-chloro-1-(4-iodophenyl)pyrrolidin-2-one
CID 168689225
4-chloro-1-(4-sulfanylphenyl)pyrrolidin-2-one
CID 168689243
4-chloro-1-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyrrolidin-2-one
CID 168688095
4-chloro-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-one
CID 168688388
1-(4-amino-3-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688048
1-(2-amino-4,5-dichlorophenyl)-4-chloropyrrolidin-2-one
CID 168688969

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione (CID 168689959) is 6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione is O=C1CC(Cl)CN1c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is SHWPPBOIBCXRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O3/c9-4-1-7(14)12(3-4)5-2-6(13)11-8(15)10-5/h2,4H,1,3H2,(H2,10,11,13,15).
What are the key properties of 6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione?
6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 229.62 g/mol, XLogP of -0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-oxopyrrolidin-1-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 168689959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).