(3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

C20H20BrN4O4+ — CID 7083340

IUPAC(3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN4O4/c21-14-1-3-16(4-2-14)24-19(26)13-18(20(24)27)23-11-9-22(10-12-23)15-5-7-17(8-6-15)25(28)29/h1-8,18H,9-13H2/p+1/t18-/m1/s1
InChIKeyIFDCXXSNKGDSNC-GOSISDBHSA-O
MW460.31 g/mol
LogP1.39
Rot. Bonds4

About (3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione

(3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 7083340) has the molecular formula C20H20BrN4O4+ and a molecular weight of 460.31 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID7083340
Molecular FormulaC20H20BrN4O4+
Molecular Weight460.31 g/mol
Exact Mass459.07
IUPAC Name(3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN4O4/c21-14-1-3-16(4-2-14)24-19(26)13-18(20(24)27)23-11-9-22(10-12-23)15-5-7-17(8-6-15)25(28)29/h1-8,18H,9-13H2/p+1/t18-/m1/s1
InChIKeyIFDCXXSNKGDSNC-GOSISDBHSA-O
XLogP1.39
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7060216
(3R)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7317290
(3S)-1-(4-bromophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965057
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(3R)-3-(azocan-1-ium-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6960770
4-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carbaldehyde
CID 6965554
(3R)-3-[4-(1,3-benzodioxol-5-yl)piperazin-1-ium-1-yl]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 6975790
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7465030
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3R)-1-(4-bromophenyl)-3-[(4R)-3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]pyrrolidine-2,5-dione
CID 93046484

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 7083340) is (3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is IFDCXXSNKGDSNC-GOSISDBHSA-O. The full InChI is InChI=1S/C20H19BrN4O4/c21-14-1-3-16(4-2-14)24-19(26)13-18(20(24)27)23-11-9-22(10-12-23)15-5-7-17(8-6-15)25(28)29/h1-8,18H,9-13H2/p+1/t18-/m1/s1.
What are the key properties of (3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 460.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)-3-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7083340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).