2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole

C16H16N4O2 — CID 4660561

IUPAC2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole
SMILESCCCCN1C=CC(=C2N=c3cccc([N+](=O)[O-])c3=N2)C=C1
InChIInChI=1S/C16H16N4O2/c1-2-3-9-19-10-7-12(8-11-19)16-17-13-5-4-6-14(20(21)22)15(13)18-16/h4-8,10-11H,2-3,9H2,1H3
InChIKeyQXYLNEOZDMNTIJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.20
Rot. Bonds4

About 2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole

2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole (PubChem CID 4660561) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole.

Molecular Properties

Compound Name2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole
PubChem CID4660561
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole
SMILESCCCCN1C=CC(=C2N=c3cccc([N+](=O)[O-])c3=N2)C=C1
InChIInChI=1S/C16H16N4O2/c1-2-3-9-19-10-7-12(8-11-19)16-17-13-5-4-6-14(20(21)22)15(13)18-16/h4-8,10-11H,2-3,9H2,1H3
InChIKeyQXYLNEOZDMNTIJ-UHFFFAOYSA-N
XLogP2.20
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole?
The IUPAC name of 2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole (CID 4660561) is 2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole.
What is the SMILES notation for 2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole?
The canonical SMILES for 2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole is CCCCN1C=CC(=C2N=c3cccc([N+](=O)[O-])c3=N2)C=C1.
What is the InChIKey of 2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole?
The InChIKey is QXYLNEOZDMNTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-2-3-9-19-10-7-12(8-11-19)16-17-13-5-4-6-14(20(21)22)15(13)18-16/h4-8,10-11H,2-3,9H2,1H3.
What are the key properties of 2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole?
2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole has a molecular weight of 296.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-4-pyridinylidene)-4-nitrobenzimidazole is sourced from PubChem (CID 4660561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).