3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one

C12H14BrNO — CID 63789981

IUPAC3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one
SMILESCCc1cccc(N2CCC(Br)C2=O)c1
InChIInChI=1S/C12H14BrNO/c1-2-9-4-3-5-10(8-9)14-7-6-11(13)12(14)15/h3-5,8,11H,2,6-7H2,1H3
InChIKeyGJGMRFDZSGWSIY-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.75
Rot. Bonds2

About 3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one

3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one (PubChem CID 63789981) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one
PubChem CID63789981
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one
SMILESCCc1cccc(N2CCC(Br)C2=O)c1
InChIInChI=1S/C12H14BrNO/c1-2-9-4-3-5-10(8-9)14-7-6-11(13)12(14)15/h3-5,8,11H,2,6-7H2,1H3
InChIKeyGJGMRFDZSGWSIY-UHFFFAOYSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.75
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

1-(3-ethylphenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64959166
3-bromo-1-(3-iodophenyl)pyrrolidin-2-one
CID 63788398
3-bromo-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 63788574
3-bromo-1-(2,6-diethylphenyl)pyrrolidin-2-one
CID 63789094
(3S)-3-acetyl-1-(3-ethylphenyl)piperidin-2-one
CID 125457469
3-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile
CID 63789453
2-(3-ethylphenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944180
3-butan-2-yl-1-(3-ethylphenyl)piperazine-2,5-dione
CID 64959213
1-(3-ethylphenyl)-1,4-diazepane-2,5-dione
CID 64959098
3-bromo-1-(3,4-difluorophenyl)pyrrolidin-2-one
CID 63788910
ethane;1-(3-ethylphenyl)piperidin-2-one
CID 171523765
3-bromo-1-(4-bromo-3-fluorophenyl)pyrrolidin-2-one
CID 65437036

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one (CID 63789981) is 3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one is CCc1cccc(N2CCC(Br)C2=O)c1.
What is the InChIKey of 3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one?
The InChIKey is GJGMRFDZSGWSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-2-9-4-3-5-10(8-9)14-7-6-11(13)12(14)15/h3-5,8,11H,2,6-7H2,1H3.
What are the key properties of 3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one?
3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one has a molecular weight of 268.15 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-ethylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 63789981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).