3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione

C15H17Br2NO3 — CID 139214236

IUPAC3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione
SMILESC=CCN1CC(=O)C(C(=O)C2C(C=C(Br)Br)C2(C)C)C1=O
InChIInChI=1S/C15H17Br2NO3/c1-4-5-18-7-9(19)11(14(18)21)13(20)12-8(6-10(16)17)15(12,2)3/h4,6,8,11-12H,1,5,7H2,2-3H3
InChIKeyNPMPKWIQBKERBF-UHFFFAOYSA-N
MW419.11 g/mol
LogP2.67
Rot. Bonds5

About 3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione

3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione (PubChem CID 139214236) has the molecular formula C15H17Br2NO3 and a molecular weight of 419.11 g/mol. Its IUPAC name is 3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione
PubChem CID139214236
Molecular FormulaC15H17Br2NO3
Molecular Weight419.11 g/mol
Exact Mass416.96
IUPAC Name3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione
SMILESC=CCN1CC(=O)C(C(=O)C2C(C=C(Br)Br)C2(C)C)C1=O
InChIInChI=1S/C15H17Br2NO3/c1-4-5-18-7-9(19)11(14(18)21)13(20)12-8(6-10(16)17)15(12,2)3/h4,6,8,11-12H,1,5,7H2,2-3H3
InChIKeyNPMPKWIQBKERBF-UHFFFAOYSA-N
XLogP2.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.11
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione?
The IUPAC name of 3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione (CID 139214236) is 3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione?
The canonical SMILES for 3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione is C=CCN1CC(=O)C(C(=O)C2C(C=C(Br)Br)C2(C)C)C1=O.
What is the InChIKey of 3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione?
The InChIKey is NPMPKWIQBKERBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NO3/c1-4-5-18-7-9(19)11(14(18)21)13(20)12-8(6-10(16)17)15(12,2)3/h4,6,8,11-12H,1,5,7H2,2-3H3.
What are the key properties of 3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione?
3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione has a molecular weight of 419.11 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]-1-prop-2-enylpyrrolidine-2,4-dione is sourced from PubChem (CID 139214236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).