2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione

C25H16Cl2N4O5 — CID 141108335

About 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione

2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione (PubChem CID 141108335) has the molecular formula C25H16Cl2N4O5 and a molecular weight of 523.33 g/mol. Its IUPAC name is 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
• PubChem CID: 141108335
• Molecular Formula: C25H16Cl2N4O5
• Molecular Weight: 523.33 g/mol
• Exact Mass: 522.05
• IUPAC Name: 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCCc1nc2cc(Cl)c(Cl)cc2n1C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H16Cl2N4O5/c26-18-12-20-21(13-19(18)27)30(23(32)14-7-9-15(10-8-14)31(35)36)22(28-20)6-3-11-29-24(33)16-4-1-2-5-17(16)25(29)34/h1-2,4-5,7-10,12-13H,3,6,11H2
• InChIKey: ANBNCGNGXQJKPA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 115.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.33
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione (CID 141108335) is 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCc1nc2cc(Cl)c(Cl)cc2n1C(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?

The InChIKey is ANBNCGNGXQJKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N4O5/c26-18-12-20-21(13-19(18)27)30(23(32)14-7-9-15(10-8-14)31(35)36)22(28-20)6-3-11-29-24(33)16-4-1-2-5-17(16)25(29)34/h1-2,4-5,7-10,12-13H,3,6,11H2.

What are the key properties of 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione?

2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione has a molecular weight of 523.33 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 141108335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).