4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one

C12H15ClN2O2 — CID 106188035

IUPAC4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one
SMILESCc1cc(C(=O)CCl)c(C)n1C1CNC(=O)C1
InChIInChI=1S/C12H15ClN2O2/c1-7-3-10(11(16)5-13)8(2)15(7)9-4-12(17)14-6-9/h3,9H,4-6H2,1-2H3,(H,14,17)
InChIKeyFIRVDYBONALNBM-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.59
Rot. Bonds3

About 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one

4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one (PubChem CID 106188035) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one
PubChem CID106188035
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one
SMILESCc1cc(C(=O)CCl)c(C)n1C1CNC(=O)C1
InChIInChI=1S/C12H15ClN2O2/c1-7-3-10(11(16)5-13)8(2)15(7)9-4-12(17)14-6-9/h3,9H,4-6H2,1-2H3,(H,14,17)
InChIKeyFIRVDYBONALNBM-UHFFFAOYSA-N
XLogP1.59
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[1-(1,1-dioxothian-4-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 43615551
2-chloro-1-[2,5-dimethyl-1-(oxan-3-yl)pyrrol-3-yl]ethanone
CID 63361574
2-chloro-1-[2,5-dimethyl-1-(4-propylcyclohexyl)pyrrol-3-yl]ethanone
CID 63549900
4-chloro-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)butan-1-one
CID 105400949
2,4-dimethyl-6-oxo-1-(5-oxopyrrolidin-3-yl)pyridine-3-carboxylic acid
CID 106188918
4-(4-hydroxy-2,6,6-trimethyl-5,7-dihydro-4H-indol-1-yl)pyrrolidin-2-one
CID 106188086
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-3-methylbutan-1-one
CID 82493930
2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 63563181
5,6-dichloro-2-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]isoindole-1,3-dione
CID 7880241
2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone
CID 106330600
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595088
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone
CID 110656705

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one?
The IUPAC name of 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one (CID 106188035) is 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one?
The canonical SMILES for 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one is Cc1cc(C(=O)CCl)c(C)n1C1CNC(=O)C1.
What is the InChIKey of 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one?
The InChIKey is FIRVDYBONALNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-7-3-10(11(16)5-13)8(2)15(7)9-4-12(17)14-6-9/h3,9H,4-6H2,1-2H3,(H,14,17).
What are the key properties of 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one?
4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one has a molecular weight of 254.72 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 106188035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).