1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide

C27H24ClN3O4 — CID 154709289

About 1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide

1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide (PubChem CID 154709289) has the molecular formula C27H24ClN3O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide
• PubChem CID: 154709289
• Molecular Formula: C27H24ClN3O4
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.15
• IUPAC Name: 1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide
• SMILES: O=C1c2cc([N+](=O)[O-])ccc2C(C(=O)NC2CCCCC2)(c2ccc(Cl)cc2)N1c1ccccc1
• InChI: InChI=1S/C27H24ClN3O4/c28-19-13-11-18(12-14-19)27(26(33)29-20-7-3-1-4-8-20)24-16-15-22(31(34)35)17-23(24)25(32)30(27)21-9-5-2-6-10-21/h2,5-6,9-17,20H,1,3-4,7-8H2,(H,29,33)
• InChIKey: MTSPCZZUPMUPCO-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide (CID 154709289) is 1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide is O=C1c2cc([N+](=O)[O-])ccc2C(C(=O)NC2CCCCC2)(c2ccc(Cl)cc2)N1c1ccccc1.

What is the InChIKey of 1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide?

The InChIKey is MTSPCZZUPMUPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c28-19-13-11-18(12-14-19)27(26(33)29-20-7-3-1-4-8-20)24-16-15-22(31(34)35)17-23(24)25(32)30(27)21-9-5-2-6-10-21/h2,5-6,9-17,20H,1,3-4,7-8H2,(H,29,33).

What are the key properties of 1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide?

1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide has a molecular weight of 489.96 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-cyclohexyl-5-nitro-3-oxo-2-phenylisoindole-1-carboxamide is sourced from PubChem (CID 154709289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).