1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene

C12H7N3 — CID 166172544

IUPAC1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene
SMILESc1ccc(/N=N/c2ccc3c4c2-n-3-4)cc1
InChIInChI=1S/C12H7N3/c1-2-4-8(5-3-1)13-14-9-6-7-10-12-11(9)15(10)12/h1-7H/b14-13+
InChIKeyZIPKMHWVOYHUIE-BUHFOSPRSA-N
MW193.21 g/mol
LogP3.75
Rot. Bonds2

About 1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene

1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene (PubChem CID 166172544) has the molecular formula C12H7N3 and a molecular weight of 193.21 g/mol. Its IUPAC name is 1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene.

Molecular Properties

Compound Name1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene
PubChem CID166172544
Molecular FormulaC12H7N3
Molecular Weight193.21 g/mol
Exact Mass193.06
IUPAC Name1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene
SMILESc1ccc(/N=N/c2ccc3c4c2-n-3-4)cc1
InChIInChI=1S/C12H7N3/c1-2-4-8(5-3-1)13-14-9-6-7-10-12-11(9)15(10)12/h1-7H/b14-13+
InChIKeyZIPKMHWVOYHUIE-BUHFOSPRSA-N
XLogP3.75
TPSA27.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene?
The IUPAC name of 1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene (CID 166172544) is 1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene.
What is the SMILES notation for 1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene?
The canonical SMILES for 1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene is c1ccc(/N=N/c2ccc3c4c2-n-3-4)cc1.
What is the InChIKey of 1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene?
The InChIKey is ZIPKMHWVOYHUIE-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H7N3/c1-2-4-8(5-3-1)13-14-9-6-7-10-12-11(9)15(10)12/h1-7H/b14-13+.
What are the key properties of 1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene?
1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene has a molecular weight of 193.21 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[4.1.0.02,7]hepta-2,4,6-trien-3-yl(phenyl)diazene is sourced from PubChem (CID 166172544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).