2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal

C14H14BrNO3 — CID 71725303

IUPAC2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal
SMILESCC(C)(C=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C14H14BrNO3/c1-14(2,8-17)11-7-12(18)16(13(11)19)10-5-3-9(15)4-6-10/h3-6,8,11H,7H2,1-2H3/t11-/m1/s1
InChIKeyBKMMLKCDXRFKIB-LLVKDONJSA-N
MW324.17 g/mol
LogP2.55
Rot. Bonds3

About 2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal

2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal (PubChem CID 71725303) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal.

Molecular Properties

Compound Name2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal
PubChem CID71725303
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal
SMILESCC(C)(C=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C14H14BrNO3/c1-14(2,8-17)11-7-12(18)16(13(11)19)10-5-3-9(15)4-6-10/h3-6,8,11H,7H2,1-2H3/t11-/m1/s1
InChIKeyBKMMLKCDXRFKIB-LLVKDONJSA-N
XLogP2.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-(tert-butylamino)pyrrolidine-2,5-dione
CID 2856358
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-methylbutanal
CID 102257740
(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidine-3-carboxylic acid
CID 46206658
(3R)-1-phenyl-3-(trifluoromethyl)pyrrolidine-2,5-dione
CID 138974226
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-tert-butylacetamide
CID 23942980
methyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate
CID 139260195
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyldecanal
CID 139259707
2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyldecanal
CID 139259686
1-(4-bromophenyl)-3-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-hydroxyamino]pyrrolidine-2,5-dione
CID 3777582
(3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione
CID 51389715
(3S)-1-(4-bromophenyl)-3-(cyclopentylamino)pyrrolidine-2,5-dione
CID 706670
(3S)-3-[benzyl(methyl)amino]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1098209

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal?
The IUPAC name of 2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal (CID 71725303) is 2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal.
What is the SMILES notation for 2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal?
The canonical SMILES for 2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal is CC(C)(C=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of 2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal?
The InChIKey is BKMMLKCDXRFKIB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-14(2,8-17)11-7-12(18)16(13(11)19)10-5-3-9(15)4-6-10/h3-6,8,11H,7H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal?
2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal has a molecular weight of 324.17 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylpropanal is sourced from PubChem (CID 71725303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).