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

C11H10BrNO3S — CID 62025477

IUPAC1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CC(=O)c2sccc2Br)C1=O
InChIInChI=1S/C11H10BrNO3S/c1-6-4-9(15)13(11(6)16)5-8(14)10-7(12)2-3-17-10/h2-3,6H,4-5H2,1H3
InChIKeyHVAYGHNBGKUZJY-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.09
Rot. Bonds3

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

1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 62025477) has the molecular formula C11H10BrNO3S and a molecular weight of 316.18 g/mol. Its IUPAC name is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
PubChem CID62025477
Molecular FormulaC11H10BrNO3S
Molecular Weight316.18 g/mol
Exact Mass314.96
IUPAC Name1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CC(=O)c2sccc2Br)C1=O
InChIInChI=1S/C11H10BrNO3S/c1-6-4-9(15)13(11(6)16)5-8(14)10-7(12)2-3-17-10/h2-3,6H,4-5H2,1H3
InChIKeyHVAYGHNBGKUZJY-UHFFFAOYSA-N
XLogP2.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.09
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-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione (CID 62025477) is 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(CC(=O)c2sccc2Br)C1=O.
What is the InChIKey of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is HVAYGHNBGKUZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3S/c1-6-4-9(15)13(11(6)16)5-8(14)10-7(12)2-3-17-10/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione?
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 316.18 g/mol, XLogP of 2.09, 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-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 62025477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).