2-(4-nitrophenyl)benzo[e]benzotriazole

C16H10N4O2 — CID 780890

IUPAC2-(4-nitrophenyl)benzo[e]benzotriazole
SMILESO=[N+]([O-])c1ccc(-n2nc3ccc4ccccc4c3n2)cc1
InChIInChI=1S/C16H10N4O2/c21-20(22)13-8-6-12(7-9-13)19-17-15-10-5-11-3-1-2-4-14(11)16(15)18-19/h1-10H
InChIKeyPVWAMIIBQZNVOS-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.48
Rot. Bonds2

About 2-(4-nitrophenyl)benzo[e]benzotriazole

2-(4-nitrophenyl)benzo[e]benzotriazole (PubChem CID 780890) has the molecular formula C16H10N4O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-(4-nitrophenyl)benzo[e]benzotriazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)benzo[e]benzotriazole
PubChem CID780890
Molecular FormulaC16H10N4O2
Molecular Weight290.28 g/mol
Exact Mass290.08
IUPAC Name2-(4-nitrophenyl)benzo[e]benzotriazole
SMILESO=[N+]([O-])c1ccc(-n2nc3ccc4ccccc4c3n2)cc1
InChIInChI=1S/C16H10N4O2/c21-20(22)13-8-6-12(7-9-13)19-17-15-10-5-11-3-1-2-4-14(11)16(15)18-19/h1-10H
InChIKeyPVWAMIIBQZNVOS-UHFFFAOYSA-N
XLogP3.48
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.48
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-(4-nitrophenyl)benzo[e]benzotriazole?
The IUPAC name of 2-(4-nitrophenyl)benzo[e]benzotriazole (CID 780890) is 2-(4-nitrophenyl)benzo[e]benzotriazole.
What is the SMILES notation for 2-(4-nitrophenyl)benzo[e]benzotriazole?
The canonical SMILES for 2-(4-nitrophenyl)benzo[e]benzotriazole is O=[N+]([O-])c1ccc(-n2nc3ccc4ccccc4c3n2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)benzo[e]benzotriazole?
The InChIKey is PVWAMIIBQZNVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2/c21-20(22)13-8-6-12(7-9-13)19-17-15-10-5-11-3-1-2-4-14(11)16(15)18-19/h1-10H.
What are the key properties of 2-(4-nitrophenyl)benzo[e]benzotriazole?
2-(4-nitrophenyl)benzo[e]benzotriazole has a molecular weight of 290.28 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)benzo[e]benzotriazole is sourced from PubChem (CID 780890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).