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

C22H14ClN3O5 — CID 73453314

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccn2)C(c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClN3O5/c23-15-9-7-13(8-10-15)20(27)18-19(14-4-3-5-16(12-14)26(30)31)25(22(29)21(18)28)17-6-1-2-11-24-17/h1-12,19,27H
InChIKeyZXAZHCCXXSFTKE-UHFFFAOYSA-N
MW435.82 g/mol
LogP4.27
Rot. Bonds4

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

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 73453314) has the molecular formula C22H14ClN3O5 and a molecular weight of 435.82 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID73453314
Molecular FormulaC22H14ClN3O5
Molecular Weight435.82 g/mol
Exact Mass435.06
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccccn2)C(c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClN3O5/c23-15-9-7-13(8-10-15)20(27)18-19(14-4-3-5-16(12-14)26(30)31)25(22(29)21(18)28)17-6-1-2-11-24-17/h1-12,19,27H
InChIKeyZXAZHCCXXSFTKE-UHFFFAOYSA-N
XLogP4.27
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.82
LogP ≤ 54.27
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)-5-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6614127
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 1106616
(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 98189489
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 1324992
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3122184
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 23799895
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyrimidin-2-ylpyrrolidine-2,3-dione
CID 2918594
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3122182
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 5436661
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 98333782
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 41034355
(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1334872

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 73453314) is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccccn2)C(c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is ZXAZHCCXXSFTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O5/c23-15-9-7-13(8-10-15)20(27)18-19(14-4-3-5-16(12-14)26(30)31)25(22(29)21(18)28)17-6-1-2-11-24-17/h1-12,19,27H.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 435.82 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 73453314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).