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

C25H21N3O4 — CID 110585677

IUPAC3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(Nc3cccc(C)c3C)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C25H21N3O4/c1-15-6-4-8-20(14-15)27-24(29)22(18-10-12-19(13-11-18)28(31)32)23(25(27)30)26-21-9-5-7-16(2)17(21)3/h4-14,26H,1-3H3
InChIKeyDISWTPZMOSMIPH-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.92
Rot. Bonds5

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

3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585677) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585677
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(Nc3cccc(C)c3C)=C(c3ccc([N+](=O)[O-])cc3)C2=O)c1
InChIInChI=1S/C25H21N3O4/c1-15-6-4-8-20(14-15)27-24(29)22(18-10-12-19(13-11-18)28(31)32)23(25(27)30)26-21-9-5-7-16(2)17(21)3/h4-14,26H,1-3H3
InChIKeyDISWTPZMOSMIPH-UHFFFAOYSA-N
XLogP4.92
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.92
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-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585598
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-(2,3-dimethylanilino)pyrrole-2,5-dione
CID 110599929
3-(3-ethoxyanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585660
3-(3,5-dimethylanilino)-4-(4-nitrophenyl)-1-phenylpyrrole-2,5-dione
CID 110585627
3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585488
3-(2,3-dimethylanilino)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110600200
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110589264
1-(3,5-dimethylphenyl)-3-(4-fluoroanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585483
3-(2,3-dimethylanilino)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585429
N-[4-[4-(2,3-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596732
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588321
1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600289

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585677) is 3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1cccc(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-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is DISWTPZMOSMIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-15-6-4-8-20(14-15)27-24(29)22(18-10-12-19(13-11-18)28(31)32)23(25(27)30)26-21-9-5-7-16(2)17(21)3/h4-14,26H,1-3H3.
What are the key properties of 3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(2,3-dimethylanilino)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 427.46 g/mol, XLogP of 4.92, 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-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).