2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole

C16H17N4O2+ — CID 5168576

IUPAC2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole
SMILESCCCC[n+]1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C16H16N4O2/c1-2-3-8-19-9-6-12(7-10-19)16-17-14-5-4-13(20(21)22)11-15(14)18-16/h4-7,9-11H,2-3,8H2,1H3/p+1
InChIKeyRIFHWTDBDQTSJU-UHFFFAOYSA-O
MW297.34 g/mol
LogP3.23
Rot. Bonds5

About 2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole

2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole (PubChem CID 5168576) has the molecular formula C16H17N4O2+ and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole
PubChem CID5168576
Molecular FormulaC16H17N4O2+
Molecular Weight297.34 g/mol
Exact Mass297.13
IUPAC Name2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole
SMILESCCCC[n+]1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C16H16N4O2/c1-2-3-8-19-9-6-12(7-10-19)16-17-14-5-4-13(20(21)22)11-15(14)18-16/h4-7,9-11H,2-3,8H2,1H3/p+1
InChIKeyRIFHWTDBDQTSJU-UHFFFAOYSA-O
XLogP3.23
TPSA75.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole?
The IUPAC name of 2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole (CID 5168576) is 2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole is CCCC[n+]1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1.
What is the InChIKey of 2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole?
The InChIKey is RIFHWTDBDQTSJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N4O2/c1-2-3-8-19-9-6-12(7-10-19)16-17-14-5-4-13(20(21)22)11-15(14)18-16/h4-7,9-11H,2-3,8H2,1H3/p+1.
What are the key properties of 2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole?
2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole has a molecular weight of 297.34 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylpyridin-1-ium-4-yl)-6-nitro-1H-benzimidazole is sourced from PubChem (CID 5168576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).