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

C24H19N3O4 — CID 110542741

IUPAC3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N(C)c2ccccc2)C1=O
InChIInChI=1S/C24H19N3O4/c1-16-8-6-7-11-20(16)26-23(28)21(17-12-14-19(15-13-17)27(30)31)22(24(26)29)25(2)18-9-4-3-5-10-18/h3-15H,1-2H3
InChIKeyCMCATENTERUTJV-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.32
Rot. Bonds5

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

3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542741) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542741
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N(C)c2ccccc2)C1=O
InChIInChI=1S/C24H19N3O4/c1-16-8-6-7-11-20(16)26-23(28)21(17-12-14-19(15-13-17)27(30)31)22(24(26)29)25(2)18-9-4-3-5-10-18/h3-15H,1-2H3
InChIKeyCMCATENTERUTJV-UHFFFAOYSA-N
XLogP4.32
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.32
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

1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542275
1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542076
3-(4-chlorophenyl)-4-(N-methylanilino)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571328
3-(N-methylanilino)-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110541949
1-(2-fluorophenyl)-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573548
3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542267
3-(N-methylanilino)-4-(4-methylphenyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110574208
3-(N-methylanilino)-4-(4-methylphenyl)-1-phenylpyrrole-2,5-dione
CID 110573928
1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542730
3-(N-methylanilino)-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561560
1-(2-methoxyphenyl)-3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542575
3-(N-methylanilino)-1-naphthalen-1-yl-4-phenylpyrrole-2,5-dione
CID 110561422

Frequently Asked Questions

What is the IUPAC name of 3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542741) is 3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1ccccc1N1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N(C)c2ccccc2)C1=O.
What is the InChIKey of 3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is CMCATENTERUTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-16-8-6-7-11-20(16)26-23(28)21(17-12-14-19(15-13-17)27(30)31)22(24(26)29)25(2)18-9-4-3-5-10-18/h3-15H,1-2H3.
What are the key properties of 3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 413.43 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).