4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one

C12H10ClNO3 — CID 168689659

IUPAC4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one
SMILESO=C1OCc2ccc(N3CC(Cl)CC3=O)cc21
InChIInChI=1S/C12H10ClNO3/c13-8-3-11(15)14(5-8)9-2-1-7-6-17-12(16)10(7)4-9/h1-2,4,8H,3,5-6H2
InChIKeyPJXOGBNGWFLETB-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.70
Rot. Bonds1

About 4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one

4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one (PubChem CID 168689659) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one
PubChem CID168689659
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one
SMILESO=C1OCc2ccc(N3CC(Cl)CC3=O)cc21
InChIInChI=1S/C12H10ClNO3/c13-8-3-11(15)14(5-8)9-2-1-7-6-17-12(16)10(7)4-9/h1-2,4,8H,3,5-6H2
InChIKeyPJXOGBNGWFLETB-UHFFFAOYSA-N
XLogP1.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-oxo-1H-2-benzofuran-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672013
5-oxo-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrolidine-3-carboxylic acid
CID 75465472
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 168689188
4-chloro-1-(1-oxo-3H-2-benzofuran-4-yl)pyrrolidin-2-one
CID 168689844
1-(3-aminophenyl)-4-chloropyrrolidin-2-one
CID 168689822
4-chloro-1-(4-chlorophenyl)pyrrolidin-2-one
CID 168689223
1-(4-amino-3-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688048
4-chloro-1-(4-iodophenyl)pyrrolidin-2-one
CID 168689225
4-chloro-1-(4-sulfanylphenyl)pyrrolidin-2-one
CID 168689243
5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-dihydroindol-2-one
CID 168689136
1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one
CID 168689724
4-chloro-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168687326

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one (CID 168689659) is 4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one is O=C1OCc2ccc(N3CC(Cl)CC3=O)cc21.
What is the InChIKey of 4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one?
The InChIKey is PJXOGBNGWFLETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c13-8-3-11(15)14(5-8)9-2-1-7-6-17-12(16)10(7)4-9/h1-2,4,8H,3,5-6H2.
What are the key properties of 4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one?
4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one has a molecular weight of 251.67 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-oxo-1H-2-benzofuran-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168689659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).