4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

C22H13N3O6 — CID 108655496

IUPAC4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccco2)cc1
InChIInChI=1S/C22H13N3O6/c23-12-13-6-8-15(9-7-13)24-19(17-5-2-10-31-17)18(21(27)22(24)28)20(26)14-3-1-4-16(11-14)25(29)30/h1-11,19,26H/b20-18-
InChIKeyCYEGODBRGQTFBG-ZZEZOPTASA-N
MW415.36 g/mol
LogP3.69
Rot. Bonds4

About 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108655496) has the molecular formula C22H13N3O6 and a molecular weight of 415.36 g/mol. Its IUPAC name is 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
PubChem CID108655496
Molecular FormulaC22H13N3O6
Molecular Weight415.36 g/mol
Exact Mass415.08
IUPAC Name4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccco2)cc1
InChIInChI=1S/C22H13N3O6/c23-12-13-6-8-15(9-7-13)24-19(17-5-2-10-31-17)18(21(27)22(24)28)20(26)14-3-1-4-16(11-14)25(29)30/h1-11,19,26H/b20-18-
InChIKeyCYEGODBRGQTFBG-ZZEZOPTASA-N
XLogP3.69
TPSA137.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108654713
(4Z)-1-(3,5-dimethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108606808
4-[(3Z)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655472
4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655474
methyl 3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607504
N-[3-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108608025
4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655473
(4Z)-1-(3-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108654799
4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108655531
(4E)-1-(6-fluoro-1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108608888
(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108656492
4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108651153

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108655496) is 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2ccco2)cc1.
What is the InChIKey of 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
The InChIKey is CYEGODBRGQTFBG-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H13N3O6/c23-12-13-6-8-15(9-7-13)24-19(17-5-2-10-31-17)18(21(27)22(24)28)20(26)14-3-1-4-16(11-14)25(29)30/h1-11,19,26H/b20-18-.
What are the key properties of 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?
4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 415.36 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108655496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).