1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione

C12H12BrNO3S — CID 79180915

IUPAC1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC(=O)c2sccc2Br)C(=O)C1C
InChIInChI=1S/C12H12BrNO3S/c1-6-7(2)12(17)14(11(6)16)5-9(15)10-8(13)3-4-18-10/h3-4,6-7H,5H2,1-2H3
InChIKeyQRMSJKOWHGBHCJ-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.33
Rot. Bonds3

About 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione

1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 79180915) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID79180915
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC(=O)c2sccc2Br)C(=O)C1C
InChIInChI=1S/C12H12BrNO3S/c1-6-7(2)12(17)14(11(6)16)5-9(15)10-8(13)3-4-18-10/h3-4,6-7H,5H2,1-2H3
InChIKeyQRMSJKOWHGBHCJ-UHFFFAOYSA-N
XLogP2.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione (CID 79180915) is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione is CC1C(=O)N(CC(=O)c2sccc2Br)C(=O)C1C.
What is the InChIKey of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is QRMSJKOWHGBHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c1-6-7(2)12(17)14(11(6)16)5-9(15)10-8(13)3-4-18-10/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione?
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 330.20 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 79180915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).