2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine

C23H19Cl2N3O4 — CID 58226728

IUPAC2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine
SMILESCc1ccc(N2C(c3ccc(Cl)c([N+](=O)[O-])c3)CCC2c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H19Cl2N3O4/c1-14-2-6-17(7-3-14)26-20(15-4-8-18(24)22(12-15)27(29)30)10-11-21(26)16-5-9-19(25)23(13-16)28(31)32/h2-9,12-13,20-21H,10-11H2,1H3
InChIKeyZEHOSXUXYXZYAD-UHFFFAOYSA-N
MW472.33 g/mol
LogP7.20
Rot. Bonds5

About 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine

2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine (PubChem CID 58226728) has the molecular formula C23H19Cl2N3O4 and a molecular weight of 472.33 g/mol. Its IUPAC name is 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine.

Molecular Properties

Compound Name2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine
PubChem CID58226728
Molecular FormulaC23H19Cl2N3O4
Molecular Weight472.33 g/mol
Exact Mass471.08
IUPAC Name2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine
SMILESCc1ccc(N2C(c3ccc(Cl)c([N+](=O)[O-])c3)CCC2c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H19Cl2N3O4/c1-14-2-6-17(7-3-14)26-20(15-4-8-18(24)22(12-15)27(29)30)10-11-21(26)16-5-9-19(25)23(13-16)28(31)32/h2-9,12-13,20-21H,10-11H2,1H3
InChIKeyZEHOSXUXYXZYAD-UHFFFAOYSA-N
XLogP7.20
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 57.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine?
The IUPAC name of 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine (CID 58226728) is 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine.
What is the SMILES notation for 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine?
The canonical SMILES for 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine is Cc1ccc(N2C(c3ccc(Cl)c([N+](=O)[O-])c3)CCC2c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine?
The InChIKey is ZEHOSXUXYXZYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O4/c1-14-2-6-17(7-3-14)26-20(15-4-8-18(24)22(12-15)27(29)30)10-11-21(26)16-5-9-19(25)23(13-16)28(31)32/h2-9,12-13,20-21H,10-11H2,1H3.
What are the key properties of 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine?
2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine has a molecular weight of 472.33 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-chloro-3-nitrophenyl)-1-(4-methylphenyl)pyrrolidine is sourced from PubChem (CID 58226728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).