3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione

C15H8N4O2 — CID 162675107

IUPAC3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1nnn2-c1cccnc1
InChIInChI=1S/C15H8N4O2/c20-14-10-5-1-2-6-11(10)15(21)13-12(14)17-18-19(13)9-4-3-7-16-8-9/h1-8H
InChIKeyPOHBYNJAHXDZRS-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.44
Rot. Bonds1

About 3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione

3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione (PubChem CID 162675107) has the molecular formula C15H8N4O2 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione.

Molecular Properties

Compound Name3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione
PubChem CID162675107
Molecular FormulaC15H8N4O2
Molecular Weight276.25 g/mol
Exact Mass276.06
IUPAC Name3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1nnn2-c1cccnc1
InChIInChI=1S/C15H8N4O2/c20-14-10-5-1-2-6-11(10)15(21)13-12(14)17-18-19(13)9-4-3-7-16-8-9/h1-8H
InChIKeyPOHBYNJAHXDZRS-UHFFFAOYSA-N
XLogP1.44
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione?
The IUPAC name of 3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione (CID 162675107) is 3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione.
What is the SMILES notation for 3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione?
The canonical SMILES for 3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione is O=C1c2ccccc2C(=O)c2c1nnn2-c1cccnc1.
What is the InChIKey of 3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione?
The InChIKey is POHBYNJAHXDZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4O2/c20-14-10-5-1-2-6-11(10)15(21)13-12(14)17-18-19(13)9-4-3-7-16-8-9/h1-8H.
What are the key properties of 3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione?
3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione has a molecular weight of 276.25 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylbenzo[f]benzotriazole-4,9-dione is sourced from PubChem (CID 162675107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).