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

C16H21Br2NO3 — CID 139214238

IUPAC1-butan-2-yl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione
SMILESCCC(C)N1CC(=O)C(C(=O)C2C(C=C(Br)Br)C2(C)C)C1=O
InChIInChI=1S/C16H21Br2NO3/c1-5-8(2)19-7-10(20)12(15(19)22)14(21)13-9(6-11(17)18)16(13,3)4/h6,8-9,12-13H,5,7H2,1-4H3
InChIKeyAPJKZGZEJQPKPE-UHFFFAOYSA-N
MW435.16 g/mol
LogP3.28
Rot. Bonds5

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

1-butan-2-yl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione (PubChem CID 139214238) has the molecular formula C16H21Br2NO3 and a molecular weight of 435.16 g/mol. Its IUPAC name is 1-butan-2-yl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name1-butan-2-yl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione
PubChem CID139214238
Molecular FormulaC16H21Br2NO3
Molecular Weight435.16 g/mol
Exact Mass432.99
IUPAC Name1-butan-2-yl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione
SMILESCCC(C)N1CC(=O)C(C(=O)C2C(C=C(Br)Br)C2(C)C)C1=O
InChIInChI=1S/C16H21Br2NO3/c1-5-8(2)19-7-10(20)12(15(19)22)14(21)13-9(6-11(17)18)16(13,3)4/h6,8-9,12-13H,5,7H2,1-4H3
InChIKeyAPJKZGZEJQPKPE-UHFFFAOYSA-N
XLogP3.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.16
LogP ≤ 53.28
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-butan-2-yl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione?
The IUPAC name of 1-butan-2-yl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione (CID 139214238) is 1-butan-2-yl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione.
What is the SMILES notation for 1-butan-2-yl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione?
The canonical SMILES for 1-butan-2-yl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione is CCC(C)N1CC(=O)C(C(=O)C2C(C=C(Br)Br)C2(C)C)C1=O.
What is the InChIKey of 1-butan-2-yl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione?
The InChIKey is APJKZGZEJQPKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NO3/c1-5-8(2)19-7-10(20)12(15(19)22)14(21)13-9(6-11(17)18)16(13,3)4/h6,8-9,12-13H,5,7H2,1-4H3.
What are the key properties of 1-butan-2-yl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione?
1-butan-2-yl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione has a molecular weight of 435.16 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 139214238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).