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

C25H21N3O4 — CID 110542275

IUPAC1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N(C)c3ccccc3)C2=O)c1
InChIInChI=1S/C25H21N3O4/c1-16-9-10-17(2)21(15-16)27-24(29)22(18-11-13-20(14-12-18)28(31)32)23(25(27)30)26(3)19-7-5-4-6-8-19/h4-15H,1-3H3
InChIKeyYMVMYSABGZONJB-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.63
Rot. Bonds5

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

1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542275) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542275
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N(C)c3ccccc3)C2=O)c1
InChIInChI=1S/C25H21N3O4/c1-16-9-10-17(2)21(15-16)27-24(29)22(18-11-13-20(14-12-18)28(31)32)23(25(27)30)26(3)19-7-5-4-6-8-19/h4-15H,1-3H3
InChIKeyYMVMYSABGZONJB-UHFFFAOYSA-N
XLogP4.63
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.63
H-Bond Donors ≤ 50
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-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542741
3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542267
1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577448
1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542076
3-(N-methylanilino)-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110541949
3-(N-methylanilino)-4-(4-methylphenyl)-1-phenylpyrrole-2,5-dione
CID 110573928
1-(2-fluorophenyl)-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573548
3-(N-methylanilino)-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561560
3-(4-chlorophenyl)-4-(N-methylanilino)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571328
3-(N-methylanilino)-4-(4-methylphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110574208
3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585598
1-(5-chloro-2-methoxyphenyl)-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574357

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542275) is 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1ccc(C)c(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N(C)c3ccccc3)C2=O)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is YMVMYSABGZONJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-16-9-10-17(2)21(15-16)27-24(29)22(18-11-13-20(14-12-18)28(31)32)23(25(27)30)26(3)19-7-5-4-6-8-19/h4-15H,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 427.46 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).