3-benzylbenzo[f]benzotriazole-4,9-dione

C17H11N3O2 — CID 25194501

IUPAC3-benzylbenzo[f]benzotriazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1nnn2Cc1ccccc1
InChIInChI=1S/C17H11N3O2/c21-16-12-8-4-5-9-13(12)17(22)15-14(16)18-19-20(15)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyLCHKHDDJQCHYKT-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.10
Rot. Bonds2

About 3-benzylbenzo[f]benzotriazole-4,9-dione

3-benzylbenzo[f]benzotriazole-4,9-dione (PubChem CID 25194501) has the molecular formula C17H11N3O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-benzylbenzo[f]benzotriazole-4,9-dione.

Molecular Properties

Compound Name3-benzylbenzo[f]benzotriazole-4,9-dione
PubChem CID25194501
Molecular FormulaC17H11N3O2
Molecular Weight289.29 g/mol
Exact Mass289.09
IUPAC Name3-benzylbenzo[f]benzotriazole-4,9-dione
SMILESO=C1c2ccccc2C(=O)c2c1nnn2Cc1ccccc1
InChIInChI=1S/C17H11N3O2/c21-16-12-8-4-5-9-13(12)17(22)15-14(16)18-19-20(15)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyLCHKHDDJQCHYKT-UHFFFAOYSA-N
XLogP2.10
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzylbenzo[f]benzotriazole-4,9-dione?
The IUPAC name of 3-benzylbenzo[f]benzotriazole-4,9-dione (CID 25194501) is 3-benzylbenzo[f]benzotriazole-4,9-dione.
What is the SMILES notation for 3-benzylbenzo[f]benzotriazole-4,9-dione?
The canonical SMILES for 3-benzylbenzo[f]benzotriazole-4,9-dione is O=C1c2ccccc2C(=O)c2c1nnn2Cc1ccccc1.
What is the InChIKey of 3-benzylbenzo[f]benzotriazole-4,9-dione?
The InChIKey is LCHKHDDJQCHYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2/c21-16-12-8-4-5-9-13(12)17(22)15-14(16)18-19-20(15)10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 3-benzylbenzo[f]benzotriazole-4,9-dione?
3-benzylbenzo[f]benzotriazole-4,9-dione has a molecular weight of 289.29 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylbenzo[f]benzotriazole-4,9-dione is sourced from PubChem (CID 25194501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).