3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione

C12H12BrNO3 — CID 106695233

IUPAC3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1cccc(C2C(=O)NC(=O)C2Br)c1
InChIInChI=1S/C12H12BrNO3/c1-2-17-8-5-3-4-7(6-8)9-10(13)12(16)14-11(9)15/h3-6,9-10H,2H2,1H3,(H,14,15,16)
InChIKeyCUCCQNKMXPFIRP-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.59
Rot. Bonds3

About 3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione

3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 106695233) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID106695233
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1cccc(C2C(=O)NC(=O)C2Br)c1
InChIInChI=1S/C12H12BrNO3/c1-2-17-8-5-3-4-7(6-8)9-10(13)12(16)14-11(9)15/h3-6,9-10H,2H2,1H3,(H,14,15,16)
InChIKeyCUCCQNKMXPFIRP-UHFFFAOYSA-N
XLogP1.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxyphenyl)-2,2-dimethylcyclobutan-1-one
CID 81415089
4-(3-ethoxyphenyl)-5,5-dimethylpyrrolidin-2-one
CID 66107639
3-chloro-4-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 106694973
5-(3-ethoxyphenyl)cyclohexane-1,3-dione
CID 17122310
3-(3-ethoxyphenyl)-2-ethyl-2-methylcyclobutan-1-one
CID 81415576
1-(3-ethoxyphenyl)-3,3,6-trimethylpiperazine-2,5-dione
CID 64966676
(4S)-4-(3-ethoxyphenyl)-1,3-oxazolidin-2-one
CID 171183868
3-(3-ethoxyphenyl)-2-methylcyclobutan-1-one
CID 81414960
3-(3-ethoxyphenyl)-2,2-dimethylpyrrolidine
CID 62354565
(3S,4S)-4-(3-ethoxyphenyl)pyrrolidin-3-amine
CID 129493439
4-(3-ethoxyphenyl)pyrrolidin-3-amine
CID 121199808
1-(3-ethoxyphenyl)-3-ethyl-6-methylpiperazine-2,5-dione
CID 64966817

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione (CID 106695233) is 3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione is CCOc1cccc(C2C(=O)NC(=O)C2Br)c1.
What is the InChIKey of 3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is CUCCQNKMXPFIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-2-17-8-5-3-4-7(6-8)9-10(13)12(16)14-11(9)15/h3-6,9-10H,2H2,1H3,(H,14,15,16).
What are the key properties of 3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione?
3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 298.14 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-ethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 106695233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).