(4-nitrophenyl)-(2-phenylethynyl)diazene

C14H9N3O2 — CID 134901679

IUPAC(4-nitrophenyl)-(2-phenylethynyl)diazene
SMILESO=[N+]([O-])c1ccc(/N=N/C#Cc2ccccc2)cc1
InChIInChI=1S/C14H9N3O2/c18-17(19)14-8-6-13(7-9-14)16-15-11-10-12-4-2-1-3-5-12/h1-9H/b16-15+
InChIKeyBFOCEDWCOWEBQU-FOCLMDBBSA-N
MW251.25 g/mol
LogP3.69
Rot. Bonds2

About (4-nitrophenyl)-(2-phenylethynyl)diazene

(4-nitrophenyl)-(2-phenylethynyl)diazene (PubChem CID 134901679) has the molecular formula C14H9N3O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is (4-nitrophenyl)-(2-phenylethynyl)diazene.

Molecular Properties

Compound Name(4-nitrophenyl)-(2-phenylethynyl)diazene
PubChem CID134901679
Molecular FormulaC14H9N3O2
Molecular Weight251.25 g/mol
Exact Mass251.07
IUPAC Name(4-nitrophenyl)-(2-phenylethynyl)diazene
SMILESO=[N+]([O-])c1ccc(/N=N/C#Cc2ccccc2)cc1
InChIInChI=1S/C14H9N3O2/c18-17(19)14-8-6-13(7-9-14)16-15-11-10-12-4-2-1-3-5-12/h1-9H/b16-15+
InChIKeyBFOCEDWCOWEBQU-FOCLMDBBSA-N
XLogP3.69
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-(2-phenylethynyl)diazene?
The IUPAC name of (4-nitrophenyl)-(2-phenylethynyl)diazene (CID 134901679) is (4-nitrophenyl)-(2-phenylethynyl)diazene.
What is the SMILES notation for (4-nitrophenyl)-(2-phenylethynyl)diazene?
The canonical SMILES for (4-nitrophenyl)-(2-phenylethynyl)diazene is O=[N+]([O-])c1ccc(/N=N/C#Cc2ccccc2)cc1.
What is the InChIKey of (4-nitrophenyl)-(2-phenylethynyl)diazene?
The InChIKey is BFOCEDWCOWEBQU-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H9N3O2/c18-17(19)14-8-6-13(7-9-14)16-15-11-10-12-4-2-1-3-5-12/h1-9H/b16-15+.
What are the key properties of (4-nitrophenyl)-(2-phenylethynyl)diazene?
(4-nitrophenyl)-(2-phenylethynyl)diazene has a molecular weight of 251.25 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(2-phenylethynyl)diazene is sourced from PubChem (CID 134901679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).