4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

C25H18N4O4 — CID 110585744

IUPAC4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1C
InChIInChI=1S/C25H18N4O4/c1-15-3-8-19(13-16(15)2)27-23-22(18-6-11-21(12-7-18)29(32)33)24(30)28(25(23)31)20-9-4-17(14-26)5-10-20/h3-13,27H,1-2H3
InChIKeyCFOWNRBROUARSM-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.48
Rot. Bonds5

About 4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110585744) has the molecular formula C25H18N4O4 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110585744
Molecular FormulaC25H18N4O4
Molecular Weight438.44 g/mol
Exact Mass438.13
IUPAC Name4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1C
InChIInChI=1S/C25H18N4O4/c1-15-3-8-19(13-16(15)2)27-23-22(18-6-11-21(12-7-18)29(32)33)24(30)28(25(23)31)20-9-4-17(14-26)5-10-20/h3-13,27H,1-2H3
InChIKeyCFOWNRBROUARSM-UHFFFAOYSA-N
XLogP4.48
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-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

4-[3-(3-fluoroanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110585739
1-(3,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585555
4-[3-(3,5-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110589852
3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585554
3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585685
3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
CID 110585627
3-(3,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110589564
1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585483
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588349
4-[3-(2,5-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110587434
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585508
4-[3-(3,4-dimethoxyphenyl)-4-(3,5-dimethylanilino)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110597260

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110585744) is 4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is Cc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1C.
What is the InChIKey of 4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is CFOWNRBROUARSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4/c1-15-3-8-19(13-16(15)2)27-23-22(18-6-11-21(12-7-18)29(32)33)24(30)28(25(23)31)20-9-4-17(14-26)5-10-20/h3-13,27H,1-2H3.
What are the key properties of 4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 438.44 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110585744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).