1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone

C12H13BrClNO — CID 80677513

IUPAC1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCC(Br)C1
InChIInChI=1S/C12H13BrClNO/c13-10-5-6-15(8-10)12(16)7-9-3-1-2-4-11(9)14/h1-4,10H,5-8H2
InChIKeyOWBZWIUTOCBMAF-UHFFFAOYSA-N
MW302.60 g/mol
LogP2.88
Rot. Bonds2

About 1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone

1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone (PubChem CID 80677513) has the molecular formula C12H13BrClNO and a molecular weight of 302.60 g/mol. Its IUPAC name is 1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone
PubChem CID80677513
Molecular FormulaC12H13BrClNO
Molecular Weight302.60 g/mol
Exact Mass300.99
IUPAC Name1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCC(Br)C1
InChIInChI=1S/C12H13BrClNO/c13-10-5-6-15(8-10)12(16)7-9-3-1-2-4-11(9)14/h1-4,10H,5-8H2
InChIKeyOWBZWIUTOCBMAF-UHFFFAOYSA-N
XLogP2.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.60
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372874
1-[4-(bromomethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 80677921
2-(2-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746322
2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440
2-(2-chlorophenyl)-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone
CID 99903244
1-[4-(chloromethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 63397989
1-[(3R)-3-aminopiperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 102978347
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 71805583
2-(2-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 90382743
2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 94796002
2-(2-chlorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65449559
2-(2-chlorophenyl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 91921417

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone?
The IUPAC name of 1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone (CID 80677513) is 1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone.
What is the SMILES notation for 1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone?
The canonical SMILES for 1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone is O=C(Cc1ccccc1Cl)N1CCC(Br)C1.
What is the InChIKey of 1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone?
The InChIKey is OWBZWIUTOCBMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO/c13-10-5-6-15(8-10)12(16)7-9-3-1-2-4-11(9)14/h1-4,10H,5-8H2.
What are the key properties of 1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone?
1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone has a molecular weight of 302.60 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopyrrolidin-1-yl)-2-(2-chlorophenyl)ethanone is sourced from PubChem (CID 80677513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).