1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one

C12H14BrNO — CID 130608391

IUPAC1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one
SMILESO=C1CCN(CCc2cccc(Br)c2)C1
InChIInChI=1S/C12H14BrNO/c13-11-3-1-2-10(8-11)4-6-14-7-5-12(15)9-14/h1-3,8H,4-7,9H2
InChIKeyCRLJNNYBBGJFHI-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.27
Rot. Bonds3

About 1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one

1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one (PubChem CID 130608391) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one
PubChem CID130608391
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one
SMILESO=C1CCN(CCc2cccc(Br)c2)C1
InChIInChI=1S/C12H14BrNO/c13-11-3-1-2-10(8-11)4-6-14-7-5-12(15)9-14/h1-3,8H,4-7,9H2
InChIKeyCRLJNNYBBGJFHI-UHFFFAOYSA-N
XLogP2.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one (CID 130608391) is 1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one is O=C1CCN(CCc2cccc(Br)c2)C1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one?
The InChIKey is CRLJNNYBBGJFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c13-11-3-1-2-10(8-11)4-6-14-7-5-12(15)9-14/h1-3,8H,4-7,9H2.
What are the key properties of 1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one?
1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one has a molecular weight of 268.15 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethyl]pyrrolidin-3-one is sourced from PubChem (CID 130608391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).