2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone

C13H15Cl2NO2 — CID 176997608

IUPAC2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(Cl)c(C2CCCN2C(=O)CCl)c1
InChIInChI=1S/C13H15Cl2NO2/c1-18-9-4-5-11(15)10(7-9)12-3-2-6-16(12)13(17)8-14/h4-5,7,12H,2-3,6,8H2,1H3
InChIKeyDBFVZKBTSQMNLK-UHFFFAOYSA-N
MW288.17 g/mol
LogP3.25
Rot. Bonds3

About 2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone

2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 176997608) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID176997608
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(Cl)c(C2CCCN2C(=O)CCl)c1
InChIInChI=1S/C13H15Cl2NO2/c1-18-9-4-5-11(15)10(7-9)12-3-2-6-16(12)13(17)8-14/h4-5,7,12H,2-3,6,8H2,1H3
InChIKeyDBFVZKBTSQMNLK-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 94627524
1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 94080739
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8598631
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8636358
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 55565941

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 176997608) is 2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(Cl)c(C2CCCN2C(=O)CCl)c1.
What is the InChIKey of 2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is DBFVZKBTSQMNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-18-9-4-5-11(15)10(7-9)12-3-2-6-16(12)13(17)8-14/h4-5,7,12H,2-3,6,8H2,1H3.
What are the key properties of 2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone?
2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 288.17 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(2-chloro-5-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 176997608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).