(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione

C19H17N3O5 — CID 108627952

IUPAC(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccccn1
InChIInChI=1S/C19H17N3O5/c1-2-10-21-16(14-8-3-4-9-20-14)15(18(24)19(21)25)17(23)12-6-5-7-13(11-12)22(26)27/h3-9,11,16,23H,2,10H2,1H3/b17-15-
InChIKeyRCELCHWEWYOFIN-ICFOKQHNSA-N
MW367.36 g/mol
LogP2.82
Rot. Bonds5

About (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108627952) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108627952
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccccn1
InChIInChI=1S/C19H17N3O5/c1-2-10-21-16(14-8-3-4-9-20-14)15(18(24)19(21)25)17(23)12-6-5-7-13(11-12)22(26)27/h3-9,11,16,23H,2,10H2,1H3/b17-15-
InChIKeyRCELCHWEWYOFIN-ICFOKQHNSA-N
XLogP2.82
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.82
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

(5R)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 40592716
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108649849
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108641564
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625661
(4Z)-1-(4-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589447
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626443
(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589534
(4E)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108645823
(4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108664063
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635106
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625029
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-pentylpyrrolidine-2,3-dione
CID 108635826

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108627952) is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione is CCCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccccn1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is RCELCHWEWYOFIN-ICFOKQHNSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-2-10-21-16(14-8-3-4-9-20-14)15(18(24)19(21)25)17(23)12-6-5-7-13(11-12)22(26)27/h3-9,11,16,23H,2,10H2,1H3/b17-15-.
What are the key properties of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 367.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propyl-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108627952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).