[[isocyanato(phenyldiazenyl)amino]diazenyl]benzene

C13H10N6O — CID 141098392

IUPAC[[isocyanato(phenyldiazenyl)amino]diazenyl]benzene
SMILESO=C=NN(/N=N/c1ccccc1)/N=N/c1ccccc1
InChIInChI=1S/C13H10N6O/c20-11-14-19(17-15-12-7-3-1-4-8-12)18-16-13-9-5-2-6-10-13/h1-10H/b17-15+,18-16+
InChIKeyIJIIRNUTKBWPHH-YTEMWHBBSA-N
MW266.26 g/mol
LogP3.94
Rot. Bonds5

About [[isocyanato(phenyldiazenyl)amino]diazenyl]benzene

[[isocyanato(phenyldiazenyl)amino]diazenyl]benzene (PubChem CID 141098392) has the molecular formula C13H10N6O and a molecular weight of 266.26 g/mol. Its IUPAC name is [[isocyanato(phenyldiazenyl)amino]diazenyl]benzene.

Molecular Properties

Compound Name[[isocyanato(phenyldiazenyl)amino]diazenyl]benzene
PubChem CID141098392
Molecular FormulaC13H10N6O
Molecular Weight266.26 g/mol
Exact Mass266.09
IUPAC Name[[isocyanato(phenyldiazenyl)amino]diazenyl]benzene
SMILESO=C=NN(/N=N/c1ccccc1)/N=N/c1ccccc1
InChIInChI=1S/C13H10N6O/c20-11-14-19(17-15-12-7-3-1-4-8-12)18-16-13-9-5-2-6-10-13/h1-10H/b17-15+,18-16+
InChIKeyIJIIRNUTKBWPHH-YTEMWHBBSA-N
XLogP3.94
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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 [[isocyanato(phenyldiazenyl)amino]diazenyl]benzene?
The IUPAC name of [[isocyanato(phenyldiazenyl)amino]diazenyl]benzene (CID 141098392) is [[isocyanato(phenyldiazenyl)amino]diazenyl]benzene.
What is the SMILES notation for [[isocyanato(phenyldiazenyl)amino]diazenyl]benzene?
The canonical SMILES for [[isocyanato(phenyldiazenyl)amino]diazenyl]benzene is O=C=NN(/N=N/c1ccccc1)/N=N/c1ccccc1.
What is the InChIKey of [[isocyanato(phenyldiazenyl)amino]diazenyl]benzene?
The InChIKey is IJIIRNUTKBWPHH-YTEMWHBBSA-N. The full InChI is InChI=1S/C13H10N6O/c20-11-14-19(17-15-12-7-3-1-4-8-12)18-16-13-9-5-2-6-10-13/h1-10H/b17-15+,18-16+.
What are the key properties of [[isocyanato(phenyldiazenyl)amino]diazenyl]benzene?
[[isocyanato(phenyldiazenyl)amino]diazenyl]benzene has a molecular weight of 266.26 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[isocyanato(phenyldiazenyl)amino]diazenyl]benzene is sourced from PubChem (CID 141098392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).