2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone

C12H13Cl2NO — CID 10422618

IUPAC2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C12H13Cl2NO/c13-10-4-3-9(7-11(10)14)8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyRSHOZJYFYCCZOX-UHFFFAOYSA-N
MW258.15 g/mol
LogP3.16
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone

2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone (PubChem CID 10422618) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
PubChem CID10422618
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIInChI=1S/C12H13Cl2NO/c13-10-4-3-9(7-11(10)14)8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyRSHOZJYFYCCZOX-UHFFFAOYSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(azepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 60629303
1-(4-acetyl-1,4-diazepan-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 134061564
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
2-(3,4-dichlorophenyl)-1-morpholin-4-ylethanone
CID 1485657
(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidine-3-carboxamide
CID 94164959
4-[2-(3,4-dichlorophenyl)acetyl]piperazine-1-sulfonamide
CID 63046673
2-[(3,4-dichlorophenyl)methylsulfanyl]-1-pyrrolidin-1-ylethanone
CID 17309826
2-(3,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119562541
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
3-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylpropan-1-one;methanamine
CID 145472486
1-[2-(3,4-dichlorophenyl)acetyl]-4-methylpiperidine-4-carboxylic acid
CID 63123688
1-[2-(3,4-dichlorophenyl)acetyl]piperidine-4-carbonitrile
CID 49064702

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone (CID 10422618) is 2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is RSHOZJYFYCCZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c13-10-4-3-9(7-11(10)14)8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone?
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 258.15 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 10422618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).