1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one

C11H12BrNO2S — CID 63102633

IUPAC1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(CC(=O)c2sccc2Br)C1
InChIInChI=1S/C11H12BrNO2S/c1-7-4-10(15)13(5-7)6-9(14)11-8(12)2-3-16-11/h2-3,7H,4-6H2,1H3
InChIKeyLGAOJXZIZNFNPH-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.56
Rot. Bonds3

About 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one

1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one (PubChem CID 63102633) has the molecular formula C11H12BrNO2S and a molecular weight of 302.19 g/mol. Its IUPAC name is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one
PubChem CID63102633
Molecular FormulaC11H12BrNO2S
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(CC(=O)c2sccc2Br)C1
InChIInChI=1S/C11H12BrNO2S/c1-7-4-10(15)13(5-7)6-9(14)11-8(12)2-3-16-11/h2-3,7H,4-6H2,1H3
InChIKeyLGAOJXZIZNFNPH-UHFFFAOYSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one?
The IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one (CID 63102633) is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one is CC1CC(=O)N(CC(=O)c2sccc2Br)C1.
What is the InChIKey of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one?
The InChIKey is LGAOJXZIZNFNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2S/c1-7-4-10(15)13(5-7)6-9(14)11-8(12)2-3-16-11/h2-3,7H,4-6H2,1H3.
What are the key properties of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one?
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one has a molecular weight of 302.19 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 63102633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).