1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene

C5H6N+ — CID 20700913

IUPAC1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene
SMILESC[N+]12C=CC1=C2
InChIInChI=1S/C5H6N/c1-6-3-2-5(6)4-6/h2-4H,1H3/q+1
InChIKeyGUNKUPGXDSUCJX-UHFFFAOYSA-N
MW80.11 g/mol
LogP0.82
Rot. Bonds

About 1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene

1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene (PubChem CID 20700913) has the molecular formula C5H6N+ and a molecular weight of 80.11 g/mol. Its IUPAC name is 1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene.

Molecular Properties

Compound Name1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene
PubChem CID20700913
Molecular FormulaC5H6N+
Molecular Weight80.11 g/mol
Exact Mass80.05
IUPAC Name1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene
SMILESC[N+]12C=CC1=C2
InChIInChI=1S/C5H6N/c1-6-3-2-5(6)4-6/h2-4H,1H3/q+1
InChIKeyGUNKUPGXDSUCJX-UHFFFAOYSA-N
XLogP0.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.11
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene?
The IUPAC name of 1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene (CID 20700913) is 1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene.
What is the SMILES notation for 1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene?
The canonical SMILES for 1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene is C[N+]12C=CC1=C2.
What is the InChIKey of 1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene?
The InChIKey is GUNKUPGXDSUCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N/c1-6-3-2-5(6)4-6/h2-4H,1H3/q+1.
What are the key properties of 1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene?
1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene has a molecular weight of 80.11 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-azoniabicyclo[2.1.0]penta-2,4-diene is sourced from PubChem (CID 20700913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).