3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C23H15Cl2N3O4 — CID 110585822

IUPAC3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1NC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2Cl)C1=O
InChIInChI=1S/C23H15Cl2N3O4/c1-13-6-9-15(24)12-18(13)26-21-20(14-7-10-16(11-8-14)28(31)32)22(29)27(23(21)30)19-5-3-2-4-17(19)25/h2-12,26H,1H3
InChIKeyJNDXCHMNHVHFIR-UHFFFAOYSA-N
MW468.30 g/mol
LogP5.61
Rot. Bonds5

About 3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585822) has the molecular formula C23H15Cl2N3O4 and a molecular weight of 468.30 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585822
Molecular FormulaC23H15Cl2N3O4
Molecular Weight468.30 g/mol
Exact Mass467.04
IUPAC Name3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1NC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2Cl)C1=O
InChIInChI=1S/C23H15Cl2N3O4/c1-13-6-9-15(24)12-18(13)26-21-20(14-7-10-16(11-8-14)28(31)32)22(29)27(23(21)30)19-5-3-2-4-17(19)25/h2-12,26H,1H3
InChIKeyJNDXCHMNHVHFIR-UHFFFAOYSA-N
XLogP5.61
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.30
LogP ≤ 55.61
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

3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587578
3-(5-chloro-2-methylanilino)-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585488
3-anilino-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585829
1-(2,5-difluorophenyl)-3-(2,5-dimethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585811
1-(3-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(2,5-dimethylanilino)pyrrole-2,5-dione
CID 110599709
3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110600066
3-(2,3-dimethylanilino)-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585598
3-(5-chloro-2-methylanilino)-4-(4-chlorophenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110599982
3-(5-chloro-2-methylanilino)-1-(3,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595292
3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110600008
3-(5-chloro-2-methylanilino)-4-(3,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110589336
3-(2-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585525

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585822) is 3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1ccc(Cl)cc1NC1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2Cl)C1=O.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is JNDXCHMNHVHFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O4/c1-13-6-9-15(24)12-18(13)26-21-20(14-7-10-16(11-8-14)28(31)32)22(29)27(23(21)30)19-5-3-2-4-17(19)25/h2-12,26H,1H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 468.30 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).