(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C18H13ClN2O5 — CID 1116551

IUPAC(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13ClN2O5/c1-20-15(10-4-8-13(9-5-10)21(25)26)14(17(23)18(20)24)16(22)11-2-6-12(19)7-3-11/h2-9,15,22H,1H3/t15-/m0/s1
InChIKeyCRZLWNFFOWEUTB-HNNXBMFYSA-N
MW372.76 g/mol
LogP3.30
Rot. Bonds3

About (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 1116551) has the molecular formula C18H13ClN2O5 and a molecular weight of 372.76 g/mol. Its IUPAC name is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID1116551
Molecular FormulaC18H13ClN2O5
Molecular Weight372.76 g/mol
Exact Mass372.05
IUPAC Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13ClN2O5/c1-20-15(10-4-8-13(9-5-10)21(25)26)14(17(23)18(20)24)16(22)11-2-6-12(19)7-3-11/h2-9,15,22H,1H3/t15-/m0/s1
InChIKeyCRZLWNFFOWEUTB-HNNXBMFYSA-N
XLogP3.30
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.76
LogP ≤ 53.30
H-Bond Donors ≤ 51
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

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 110277012
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98333695
3-[(2S,3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 5445876
(4E,5S)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98397794
(4Z)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 128963275
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40982716
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2909489
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40982713
(4Z)-5-(4-chlorophenyl)-1-cyclopentyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108641737
(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5441836
N-[2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 5348866
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 2918594

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 1116551) is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione is CN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is CRZLWNFFOWEUTB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H13ClN2O5/c1-20-15(10-4-8-13(9-5-10)21(25)26)14(17(23)18(20)24)16(22)11-2-6-12(19)7-3-11/h2-9,15,22H,1H3/t15-/m0/s1.
What are the key properties of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 372.76 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methyl-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1116551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).