1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione

C16H21Br2NO3 — CID 139214237

IUPAC1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione
SMILESCCCCN1CC(=O)C(C(=O)C2C(C=C(Br)Br)C2(C)C)C1=O
InChIInChI=1S/C16H21Br2NO3/c1-4-5-6-19-8-10(20)12(15(19)22)14(21)13-9(7-11(17)18)16(13,2)3/h7,9,12-13H,4-6,8H2,1-3H3
InChIKeyOIRJZSDRNJXEJS-UHFFFAOYSA-N
MW435.16 g/mol
LogP3.29
Rot. Bonds6

About 1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione

1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione (PubChem CID 139214237) has the molecular formula C16H21Br2NO3 and a molecular weight of 435.16 g/mol. Its IUPAC name is 1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione
PubChem CID139214237
Molecular FormulaC16H21Br2NO3
Molecular Weight435.16 g/mol
Exact Mass432.99
IUPAC Name1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione
SMILESCCCCN1CC(=O)C(C(=O)C2C(C=C(Br)Br)C2(C)C)C1=O
InChIInChI=1S/C16H21Br2NO3/c1-4-5-6-19-8-10(20)12(15(19)22)14(21)13-9(7-11(17)18)16(13,2)3/h7,9,12-13H,4-6,8H2,1-3H3
InChIKeyOIRJZSDRNJXEJS-UHFFFAOYSA-N
XLogP3.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.16
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione?
The IUPAC name of 1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione (CID 139214237) is 1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione?
The canonical SMILES for 1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione is CCCCN1CC(=O)C(C(=O)C2C(C=C(Br)Br)C2(C)C)C1=O.
What is the InChIKey of 1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione?
The InChIKey is OIRJZSDRNJXEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO3/c1-4-5-6-19-8-10(20)12(15(19)22)14(21)13-9(7-11(17)18)16(13,2)3/h7,9,12-13H,4-6,8H2,1-3H3.
What are the key properties of 1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione?
1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione has a molecular weight of 435.16 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 139214237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).