2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium

C23H25BrN3O5+ — CID 5106235

IUPAC2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24BrN3O5/c1-3-25(4-2)13-14-26-20(15-7-11-18(12-8-15)27(31)32)19(22(29)23(26)30)21(28)16-5-9-17(24)10-6-16/h5-12,20,28H,3-4,13-14H2,1-2H3/p+1
InChIKeyRGSUNCKUPVZXDK-UHFFFAOYSA-O
MW503.37 g/mol
LogP2.70
Rot. Bonds8

About 2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium

2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium (PubChem CID 5106235) has the molecular formula C23H25BrN3O5+ and a molecular weight of 503.37 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
PubChem CID5106235
Molecular FormulaC23H25BrN3O5+
Molecular Weight503.37 g/mol
Exact Mass502.10
IUPAC Name2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H24BrN3O5/c1-3-25(4-2)13-14-26-20(15-7-11-18(12-8-15)27(31)32)19(22(29)23(26)30)21(28)16-5-9-17(24)10-6-16/h5-12,20,28H,3-4,13-14H2,1-2H3/p+1
InChIKeyRGSUNCKUPVZXDK-UHFFFAOYSA-O
XLogP2.70
TPSA105.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-bromophenyl)-3-[(4-fluorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 5065823
6-[(3Z)-2-(4-bromophenyl)-3-[hydroxy-(4-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 126477568
(4E,5R)-1-butyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98335433
5-(4-bromophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 3843806
[1-[2-(diethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 3501916
4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 4126305
(4E)-5-(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 71515312
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 7395186
2-[(2S)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 7421477
2-[4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-diethylazanium
CID 5093451
4-[(2R,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98317654
4-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98317656

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The IUPAC name of 2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium (CID 5106235) is 2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium is CC[NH+](CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
The InChIKey is RGSUNCKUPVZXDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24BrN3O5/c1-3-25(4-2)13-14-26-20(15-7-11-18(12-8-15)27(31)32)19(22(29)23(26)30)21(28)16-5-9-17(24)10-6-16/h5-12,20,28H,3-4,13-14H2,1-2H3/p+1.
What are the key properties of 2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium?
2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium has a molecular weight of 503.37 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium is sourced from PubChem (CID 5106235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).