4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid

C₅₇H₃₆FN₁₃O₆ — CID 160537051

About 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid

4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid (PubChem CID 160537051) has the molecular formula C₅₇H₃₆FN₁₃O₆ and a molecular weight of 1018.00 g/mol. Its IUPAC name is 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid
• PubChem CID: 160537051
• Molecular Formula: C₅₇H₃₆FN₁₃O₆
• Molecular Weight: 1018.00 g/mol
• Exact Mass: 1017.29
• IUPAC Name: 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(F)c([N+](=O)[O-])c1.N#Cc1ccc(Nc2cccnc2)c([N+](=O)[O-])c1.N#Cc1ccc2c(c1)nc(-c1ccccc1)n2-c1cccnc1.O=C(O)c1ccc2c(c1)nc(-c1ccccc1)n2-c1cccnc1
• InChI: InChI=1S/C19H12N4.C19H13N3O2.C12H8N4O2.C7H3FN2O2/c20-12-14-8-9-18-17(11-14)22-19(15-5-2-1-3-6-15)23(18)16-7-4-10-21-13-16;23-19(24)14-8-9-17-16(11-14)21-18(13-5-2-1-3-6-13)22(17)15-7-4-10-20-12-15;13-7-9-3-4-11(12(6-9)16(17)18)15-10-2-1-5-14-8-10;8-6-2-1-5(4-9)3-7(6)10(11)12/h1-11,13H;1-12H,(H,23,24);1-6,8,15H;1-3H
• InChIKey: QWHGTPVEWPTZCA-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 281.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.00
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid?

The IUPAC name of 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid (CID 160537051) is 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid?

The canonical SMILES for 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid is N#Cc1ccc(F)c([N+](=O)[O-])c1.N#Cc1ccc(Nc2cccnc2)c([N+](=O)[O-])c1.N#Cc1ccc2c(c1)nc(-c1ccccc1)n2-c1cccnc1.O=C(O)c1ccc2c(c1)nc(-c1ccccc1)n2-c1cccnc1.

What is the InChIKey of 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid?

The InChIKey is QWHGTPVEWPTZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4.C19H13N3O2.C12H8N4O2.C7H3FN2O2/c20-12-14-8-9-18-17(11-14)22-19(15-5-2-1-3-6-15)23(18)16-7-4-10-21-13-16;23-19(24)14-8-9-17-16(11-14)21-18(13-5-2-1-3-6-13)22(17)15-7-4-10-20-12-15;13-7-9-3-4-11(12(6-9)16(17)18)15-10-2-1-5-14-8-10;8-6-2-1-5(4-9)3-7(6)10(11)12/h1-11,13H;1-12H,(H,23,24);1-6,8,15H;1-3H.

What are the key properties of 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid?

4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid has a molecular weight of 1018.00 g/mol, XLogP of 11.96, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-nitrobenzonitrile;3-nitro-4-(pyridin-3-ylamino)benzonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carbonitrile;2-phenyl-1-pyridin-3-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 160537051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160537051 — identifiers, structure, computed properties (public domain)

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