4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde

C15H17BrN3O3+ — CID 6965554

IUPAC4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde
SMILESO=CN1CC[NH+]([C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1
InChIInChI=1S/C15H16BrN3O3/c16-11-1-3-12(4-2-11)19-14(21)9-13(15(19)22)18-7-5-17(10-20)6-8-18/h1-4,10,13H,5-9H2/p+1/t13-/m1/s1
InChIKeyIRTJXHXBIVCVHY-CYBMUJFWSA-O
MW367.22 g/mol
LogP-0.56
Rot. Bonds3

About 4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde

4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde (PubChem CID 6965554) has the molecular formula C15H17BrN3O3+ and a molecular weight of 367.22 g/mol. Its IUPAC name is 4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde
PubChem CID6965554
Molecular FormulaC15H17BrN3O3+
Molecular Weight367.22 g/mol
Exact Mass366.04
IUPAC Name4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde
SMILESO=CN1CC[NH+]([C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1
InChIInChI=1S/C15H16BrN3O3/c16-11-1-3-12(4-2-11)19-14(21)9-13(15(19)22)18-7-5-17(10-20)6-8-18/h1-4,10,13H,5-9H2/p+1/t13-/m1/s1
InChIKeyIRTJXHXBIVCVHY-CYBMUJFWSA-O
XLogP-0.56
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.22
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
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

(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6960770
(3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965057
(3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7083340
(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6975790
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
(3R)-1-(4-iodophenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965629

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde?
The IUPAC name of 4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde (CID 6965554) is 4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde.
What is the SMILES notation for 4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde?
The canonical SMILES for 4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde is O=CN1CC[NH+]([C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1.
What is the InChIKey of 4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde?
The InChIKey is IRTJXHXBIVCVHY-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H16BrN3O3/c16-11-1-3-12(4-2-11)19-14(21)9-13(15(19)22)18-7-5-17(10-20)6-8-18/h1-4,10,13H,5-9H2/p+1/t13-/m1/s1.
What are the key properties of 4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde?
4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde has a molecular weight of 367.22 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde is sourced from PubChem (CID 6965554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).