2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone

C13H15Cl2NO — CID 116572598

IUPAC2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone
SMILESCC1CNCC1C(=O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NO/c1-8-6-16-7-11(8)13(17)5-9-4-10(14)2-3-12(9)15/h2-4,8,11,16H,5-7H2,1H3
InChIKeyZLIRLQLHKHSJEN-UHFFFAOYSA-N
MW272.17 g/mol
LogP2.96
Rot. Bonds3

About 2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone

2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone (PubChem CID 116572598) has the molecular formula C13H15Cl2NO and a molecular weight of 272.17 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone
PubChem CID116572598
Molecular FormulaC13H15Cl2NO
Molecular Weight272.17 g/mol
Exact Mass271.05
IUPAC Name2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone
SMILESCC1CNCC1C(=O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2NO/c1-8-6-16-7-11(8)13(17)5-9-4-10(14)2-3-12(9)15/h2-4,8,11,16H,5-7H2,1H3
InChIKeyZLIRLQLHKHSJEN-UHFFFAOYSA-N
XLogP2.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,5-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 63720795
2-(2-chloro-6-fluorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572464
1-(2-aminocyclohexyl)-2-(2,5-dichlorophenyl)ethanone
CID 116579933
1-(2-aminocyclopentyl)-2-(2,5-dichlorophenyl)ethanone
CID 116580230
1-cyclobutyl-2-(2,5-dichlorophenyl)ethanone
CID 65321510
2-(5-chlorothiophen-2-yl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572587
2-(4-fluorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572487
2-(2-methoxy-5-methylphenyl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572657
4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid
CID 98540711
N-[2-(3-chlorophenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 55228820
(3S,4S)-N-[2-(3-chlorophenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 98538449
2-(2,5-dichlorophenyl)-1-(thiolan-3-yl)ethanone
CID 105102479

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone?
The IUPAC name of 2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone (CID 116572598) is 2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone.
What is the SMILES notation for 2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone?
The canonical SMILES for 2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone is CC1CNCC1C(=O)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone?
The InChIKey is ZLIRLQLHKHSJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO/c1-8-6-16-7-11(8)13(17)5-9-4-10(14)2-3-12(9)15/h2-4,8,11,16H,5-7H2,1H3.
What are the key properties of 2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone?
2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone has a molecular weight of 272.17 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone is sourced from PubChem (CID 116572598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).