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

C24H19N3O4 — CID 110585627

IUPAC3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C24H19N3O4/c1-15-12-16(2)14-18(13-15)25-22-21(17-8-10-20(11-9-17)27(30)31)23(28)26(24(22)29)19-6-4-3-5-7-19/h3-14,25H,1-2H3
InChIKeyHCSBWIBPQLULGN-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.61
Rot. Bonds5

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

3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione (PubChem CID 110585627) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
PubChem CID110585627
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
SMILESCc1cc(C)cc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C24H19N3O4/c1-15-12-16(2)14-18(13-15)25-22-21(17-8-10-20(11-9-17)27(30)31)23(28)26(24(22)29)19-6-4-3-5-7-19/h3-14,25H,1-2H3
InChIKeyHCSBWIBPQLULGN-UHFFFAOYSA-N
XLogP4.61
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.61
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

1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585483
3-(4-fluoroanilino)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585685
1-(3,5-dimethylphenyl)-3-(4-ethoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585492
3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585677
3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585488
3-(3-ethoxyanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585660
4-[3-(3,4-dimethylanilino)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110585744
3-(3,5-dimethylanilino)-1-(3-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600229
1-(3,4-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585555
3-anilino-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110585459
3-(4-fluoroanilino)-1-(3-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110584955
3-anilino-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585829

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione (CID 110585627) is 3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione is Cc1cc(C)cc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccccc3)C2=O)c1.
What is the InChIKey of 3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione?
The InChIKey is HCSBWIBPQLULGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-15-12-16(2)14-18(13-15)25-22-21(17-8-10-20(11-9-17)27(30)31)23(28)26(24(22)29)19-6-4-3-5-7-19/h3-14,25H,1-2H3.
What are the key properties of 3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione?
3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione has a molecular weight of 413.43 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110585627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).