4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene

C12H10N3+ — CID 91028112

IUPAC4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene
SMILESCc1ccccc1C1=NC2=[N+]3NC(=C1)C23
InChIInChI=1S/C12H9N3/c1-7-4-2-3-5-8(7)9-6-10-11-12(13-9)15(11)14-10/h2-6,11H,1H3/p+1
InChIKeyZQQZOPRLSKABSU-UHFFFAOYSA-O
MW196.23 g/mol
LogP0.99
Rot. Bonds1

About 4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene

4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene (PubChem CID 91028112) has the molecular formula C12H10N3+ and a molecular weight of 196.23 g/mol. Its IUPAC name is 4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene.

Molecular Properties

Compound Name4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene
PubChem CID91028112
Molecular FormulaC12H10N3+
Molecular Weight196.23 g/mol
Exact Mass196.09
IUPAC Name4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene
SMILESCc1ccccc1C1=NC2=[N+]3NC(=C1)C23
InChIInChI=1S/C12H9N3/c1-7-4-2-3-5-8(7)9-6-10-11-12(13-9)15(11)14-10/h2-6,11H,1H3/p+1
InChIKeyZQQZOPRLSKABSU-UHFFFAOYSA-O
XLogP0.99
TPSA27.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
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 4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene?
The IUPAC name of 4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene (CID 91028112) is 4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene.
What is the SMILES notation for 4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene?
The canonical SMILES for 4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene is Cc1ccccc1C1=NC2=[N+]3NC(=C1)C23.
What is the InChIKey of 4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene?
The InChIKey is ZQQZOPRLSKABSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9N3/c1-7-4-2-3-5-8(7)9-6-10-11-12(13-9)15(11)14-10/h2-6,11H,1H3/p+1.
What are the key properties of 4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene?
4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene has a molecular weight of 196.23 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-3,7-diaza-8-azoniatricyclo[4.2.0.02,8]octa-2(8),3,5-triene is sourced from PubChem (CID 91028112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).