1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid

C₂₉H₂₄N₄O₄ — CID 5276066

About 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276066) has the molecular formula C₂₉H₂₄N₄O₄ and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
• PubChem CID: 5276066
• Molecular Formula: C₂₉H₂₄N₄O₄
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.18
• IUPAC Name: 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4[N+](=O)[O-])ccc3c1)n2C1CCCCC1
• InChI: InChI=1S/C29H24N4O4/c34-29(35)20-12-15-27-25(17-20)31-28(32(27)21-6-2-1-3-7-21)19-11-13-23-18(16-19)10-14-24(30-23)22-8-4-5-9-26(22)33(36)37/h4-5,8-17,21H,1-3,6-7H2,(H,34,35)
• InChIKey: DGBVWRXAQFNDBP-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 111.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?

The IUPAC name of 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276066) is 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc3nc(-c4ccccc4[N+](=O)[O-])ccc3c1)n2C1CCCCC1.

What is the InChIKey of 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?

The InChIKey is DGBVWRXAQFNDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4/c34-29(35)20-12-15-27-25(17-20)31-28(32(27)21-6-2-1-3-7-21)19-11-13-23-18(16-19)10-14-24(30-23)22-8-4-5-9-26(22)33(36)37/h4-5,8-17,21H,1-3,6-7H2,(H,34,35).

What are the key properties of 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid?

1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 492.54 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-[2-(2-nitrophenyl)quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5276066 — identifiers, structure, computed properties (public domain)

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