5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione

C16H18BrNO3 — CID 123540379

IUPAC5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
SMILESCC(C)(C)C(=O)N1C(=O)C(=O)CC1Cc1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO3/c1-16(2,3)15(21)18-12(9-13(19)14(18)20)8-10-4-6-11(17)7-5-10/h4-7,12H,8-9H2,1-3H3
InChIKeySGUTYFUVNRSVIA-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.73
Rot. Bonds2

About 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione

5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione (PubChem CID 123540379) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
PubChem CID123540379
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
SMILESCC(C)(C)C(=O)N1C(=O)C(=O)CC1Cc1ccc(Br)cc1
InChIInChI=1S/C16H18BrNO3/c1-16(2,3)15(21)18-12(9-13(19)14(18)20)8-10-4-6-11(17)7-5-10/h4-7,12H,8-9H2,1-3H3
InChIKeySGUTYFUVNRSVIA-UHFFFAOYSA-N
XLogP2.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Pyrrolidin-1-yl)-1-(4-bromophenyl)pentan-1-one
CID 11220599
(3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565155
2-(4-Bromophenyl)-1-(pyrrolidin-1-yl)ethanone
CID 669928
2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46877999
2-(4-bromophenyl)-N-cyclohexyl-N-ethylacetamide
CID 884873
1-(4-Bromophenyl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 72014161
Succinimide, 2-(p-bromophenyl)-N-methyl-
CID 200610
Tert-butyl 2-(4-bromophenyl)-4-oxopyrrolidine-1-carboxylate
CID 85366585
5-(4-Bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one
CID 44585323
3-[3-(4-Bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanenitrile
CID 51108200
3-[3-(4-Bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]propanamide
CID 51108201
2-[3-(4-Bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]acetamide
CID 72024687

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione (CID 123540379) is 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione is CC(C)(C)C(=O)N1C(=O)C(=O)CC1Cc1ccc(Br)cc1.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione?
The InChIKey is SGUTYFUVNRSVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-16(2,3)15(21)18-12(9-13(19)14(18)20)8-10-4-6-11(17)7-5-10/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione?
5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione has a molecular weight of 352.23 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123540379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).