(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione

C19H15BrN2O6 — CID 5442314

IUPAC(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCO)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O6/c20-12-7-5-11(6-8-12)17(24)15-16(21(9-10-23)19(26)18(15)25)13-3-1-2-4-14(13)22(27)28/h1-8,16,23-24H,9-10H2/b17-15+/t16-/m1/s1
InChIKeyMIODIZCPIQZKNQ-IBOXJLQUSA-N
MW447.24 g/mol
LogP2.77
Rot. Bonds5

About (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione

(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 5442314) has the molecular formula C19H15BrN2O6 and a molecular weight of 447.24 g/mol. Its IUPAC name is (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID5442314
Molecular FormulaC19H15BrN2O6
Molecular Weight447.24 g/mol
Exact Mass446.01
IUPAC Name(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCO)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O6/c20-12-7-5-11(6-8-12)17(24)15-16(21(9-10-23)19(26)18(15)25)13-3-1-2-4-14(13)22(27)28/h1-8,16,23-24H,9-10H2/b17-15+/t16-/m1/s1
InChIKeyMIODIZCPIQZKNQ-IBOXJLQUSA-N
XLogP2.77
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(5R)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 41040329
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 6087492
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 131665820
2-[(2R,3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 6981368
(4E,5S)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5440939
(5S)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 1121035
(5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 1120756
6-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2881899
4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3124186
6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2878347
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 1119711
(5R)-5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 790730

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione (CID 5442314) is (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCO)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Br)cc1.
What is the InChIKey of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is MIODIZCPIQZKNQ-IBOXJLQUSA-N. The full InChI is InChI=1S/C19H15BrN2O6/c20-12-7-5-11(6-8-12)17(24)15-16(21(9-10-23)19(26)18(15)25)13-3-1-2-4-14(13)22(27)28/h1-8,16,23-24H,9-10H2/b17-15+/t16-/m1/s1.
What are the key properties of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione?
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 447.24 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-hydroxyethyl)-5-(2-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5442314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).