4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione

C22H14BrN3O5 — CID 3122184

IUPAC4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccn2)C(c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C22H14BrN3O5/c23-15-8-4-14(5-9-15)20(27)18-19(13-6-10-16(11-7-13)26(30)31)25(22(29)21(18)28)17-3-1-2-12-24-17/h1-12,19,27H
InChIKeyLVDZMJIMKPRHRA-UHFFFAOYSA-N
MW480.27 g/mol
LogP4.38
Rot. Bonds4

About 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione

4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 3122184) has the molecular formula C22H14BrN3O5 and a molecular weight of 480.27 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID3122184
Molecular FormulaC22H14BrN3O5
Molecular Weight480.27 g/mol
Exact Mass479.01
IUPAC Name4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccn2)C(c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C22H14BrN3O5/c23-15-8-4-14(5-9-15)20(27)18-19(13-6-10-16(11-7-13)26(30)31)25(22(29)21(18)28)17-3-1-2-12-24-17/h1-12,19,27H
InChIKeyLVDZMJIMKPRHRA-UHFFFAOYSA-N
XLogP4.38
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 54.38
H-Bond Donors ≤ 51
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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 23799895
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3122182
(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 40929434
1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2890495
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 41079394
(4E)-1,5-bis(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 6222515
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6229800
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 73453314
(5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1323383
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 2918594
3-[(3E)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 59051682
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 3122184) is 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccccn2)C(c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is LVDZMJIMKPRHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN3O5/c23-15-8-4-14(5-9-15)20(27)18-19(13-6-10-16(11-7-13)26(30)31)25(22(29)21(18)28)17-3-1-2-12-24-17/h1-12,19,27H.
What are the key properties of 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 480.27 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3122184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).