3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C26H23N3O4 — CID 110585598

IUPAC3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(Nc3cccc(C)c3C)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C26H23N3O4/c1-15-8-9-17(3)22(14-15)28-25(30)23(19-10-12-20(13-11-19)29(32)33)24(26(28)31)27-21-7-5-6-16(2)18(21)4/h5-14,27H,1-4H3
InChIKeyQIODJNKELLVUOC-UHFFFAOYSA-N
MW441.49 g/mol
LogP5.23
Rot. Bonds5

About 3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585598) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585598
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(Nc3cccc(C)c3C)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C26H23N3O4/c1-15-8-9-17(3)22(14-15)28-25(30)23(19-10-12-20(13-11-19)29(32)33)24(26(28)31)27-21-7-5-6-16(2)18(21)4/h5-14,27H,1-4H3
InChIKeyQIODJNKELLVUOC-UHFFFAOYSA-N
XLogP5.23
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585677
1-(2,5-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585811
3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585822
1-(2,4-dimethylphenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585726
1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542275
3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585429
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110589365
3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585488
1-(2,5-dimethylphenyl)-3-(2-ethoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110595415
3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542267
1-(2-methylphenyl)-3-(4-nitrophenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110585754
3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
CID 110585627

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585598) is 3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1ccc(C)c(N2C(=O)C(Nc3cccc(C)c3C)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1.
What is the InChIKey of 3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is QIODJNKELLVUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-15-8-9-17(3)22(14-15)28-25(30)23(19-10-12-20(13-11-19)29(32)33)24(26(28)31)27-21-7-5-6-16(2)18(21)4/h5-14,27H,1-4H3.
What are the key properties of 3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 441.49 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).