1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione

C14H16BrNO3 — CID 79180667

IUPAC1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CCOc2ccc(Br)cc2)C(=O)C1C
InChIInChI=1S/C14H16BrNO3/c1-9-10(2)14(18)16(13(9)17)7-8-19-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3
InChIKeyWJTXCGOVBSYDEM-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.47
Rot. Bonds4

About 1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione

1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 79180667) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID79180667
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CCOc2ccc(Br)cc2)C(=O)C1C
InChIInChI=1S/C14H16BrNO3/c1-9-10(2)14(18)16(13(9)17)7-8-19-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3
InChIKeyWJTXCGOVBSYDEM-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromophenoxy)ethyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513805
1-[2-(4-bromophenoxy)ethyl]-4-methylpyrrolidin-2-one
CID 63101038
1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione
CID 66062841
4-[2-(4-bromophenoxy)ethyl]morpholine-3,5-dione
CID 54970412
1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 64878616
3-[2-(4-bromophenoxy)ethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2421484
1-[2-(4-bromophenoxy)ethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7652330
1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione
CID 94720437
(5R)-3-[2-(4-bromophenoxy)ethyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 2093930
3-[2-(4-bromophenoxy)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622476
1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrole
CID 114273362
1-[2-(4-bromophenoxy)ethyl]-6-methylpyridin-2-one
CID 54970701

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione (CID 79180667) is 1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione is CC1C(=O)N(CCOc2ccc(Br)cc2)C(=O)C1C.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is WJTXCGOVBSYDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9-10(2)14(18)16(13(9)17)7-8-19-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione?
1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 326.19 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 79180667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).