2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione

C16H9N3O2 — CID 122368191

IUPAC2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2[nH]c(-c3ccncc3)nc21
InChIInChI=1S/C16H9N3O2/c20-14-10-3-1-2-4-11(10)15(21)13-12(14)18-16(19-13)9-5-7-17-8-6-9/h1-8H,(H,18,19)
InChIKeyJPUCOGDXXYKWDM-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.25
Rot. Bonds1

About 2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione

2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione (PubChem CID 122368191) has the molecular formula C16H9N3O2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione.

Molecular Properties

Compound Name2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione
PubChem CID122368191
Molecular FormulaC16H9N3O2
Molecular Weight275.27 g/mol
Exact Mass275.07
IUPAC Name2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2[nH]c(-c3ccncc3)nc21
InChIInChI=1S/C16H9N3O2/c20-14-10-3-1-2-4-11(10)15(21)13-12(14)18-16(19-13)9-5-7-17-8-6-9/h1-8H,(H,18,19)
InChIKeyJPUCOGDXXYKWDM-UHFFFAOYSA-N
XLogP2.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione?
The IUPAC name of 2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione (CID 122368191) is 2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione.
What is the SMILES notation for 2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione?
The canonical SMILES for 2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione is O=C1c2ccccc2C(=O)c2[nH]c(-c3ccncc3)nc21.
What is the InChIKey of 2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione?
The InChIKey is JPUCOGDXXYKWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O2/c20-14-10-3-1-2-4-11(10)15(21)13-12(14)18-16(19-13)9-5-7-17-8-6-9/h1-8H,(H,18,19).
What are the key properties of 2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione?
2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione has a molecular weight of 275.27 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-1H-benzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 122368191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).