1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene

C7H11N2+ — CID 123480649

IUPAC1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene
SMILESC[N+]12CCC1=CC=NC2
InChIInChI=1S/C7H11N2/c1-9-5-3-7(9)2-4-8-6-9/h2,4H,3,5-6H2,1H3/q+1
InChIKeyIZARKUXPONUEKU-UHFFFAOYSA-N
MW123.18 g/mol
LogP0.76
Rot. Bonds

About 1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene

1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene (PubChem CID 123480649) has the molecular formula C7H11N2+ and a molecular weight of 123.18 g/mol. Its IUPAC name is 1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene.

Molecular Properties

Compound Name1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene
PubChem CID123480649
Molecular FormulaC7H11N2+
Molecular Weight123.18 g/mol
Exact Mass123.09
IUPAC Name1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene
SMILESC[N+]12CCC1=CC=NC2
InChIInChI=1S/C7H11N2/c1-9-5-3-7(9)2-4-8-6-9/h2,4H,3,5-6H2,1H3/q+1
InChIKeyIZARKUXPONUEKU-UHFFFAOYSA-N
XLogP0.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.18
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-1-fluoro-2H-pyrimidine
CID 139720638
4-(3-Methyl-1,3-diazetidin-1-yl)-2,3-dihydropyridine
CID 146176384

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene?
The IUPAC name of 1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene (CID 123480649) is 1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene.
What is the SMILES notation for 1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene?
The canonical SMILES for 1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene is C[N+]12CCC1=CC=NC2.
What is the InChIKey of 1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene?
The InChIKey is IZARKUXPONUEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2/c1-9-5-3-7(9)2-4-8-6-9/h2,4H,3,5-6H2,1H3/q+1.
What are the key properties of 1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene?
1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene has a molecular weight of 123.18 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-aza-1-azoniabicyclo[4.2.0]octa-3,5-diene is sourced from PubChem (CID 123480649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).