3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene

C11H10N4 — CID 10655566

IUPAC3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene
SMILESC[n+]1nn2cc(-c3ccccc3)cc2[n-]1
InChIInChI=1S/C11H10N4/c1-14-12-11-7-10(8-15(11)13-14)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyQRQVAYKPOURDCY-UHFFFAOYSA-N
MW198.23 g/mol
LogP0.78
Rot. Bonds1

About 3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene

3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene (PubChem CID 10655566) has the molecular formula C11H10N4 and a molecular weight of 198.23 g/mol. Its IUPAC name is 3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene.

Molecular Properties

Compound Name3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene
PubChem CID10655566
Molecular FormulaC11H10N4
Molecular Weight198.23 g/mol
Exact Mass198.09
IUPAC Name3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene
SMILESC[n+]1nn2cc(-c3ccccc3)cc2[n-]1
InChIInChI=1S/C11H10N4/c1-14-12-11-7-10(8-15(11)13-14)9-5-3-2-4-6-9/h2-8H,1H3
InChIKeyQRQVAYKPOURDCY-UHFFFAOYSA-N
XLogP0.78
TPSA35.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene?
The IUPAC name of 3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene (CID 10655566) is 3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene.
What is the SMILES notation for 3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene?
The canonical SMILES for 3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene is C[n+]1nn2cc(-c3ccccc3)cc2[n-]1.
What is the InChIKey of 3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene?
The InChIKey is QRQVAYKPOURDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4/c1-14-12-11-7-10(8-15(11)13-14)9-5-3-2-4-6-9/h2-8H,1H3.
What are the key properties of 3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene?
3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene has a molecular weight of 198.23 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-phenyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene is sourced from PubChem (CID 10655566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).