1,1,2-trimethylazirin-1-ium

C5H10N+ — CID 123297319

IUPAC1,1,2-trimethylazirin-1-ium
SMILESCC1=C[N+]1(C)C
InChIInChI=1S/C5H10N/c1-5-4-6(5,2)3/h4H,1-3H3/q+1
InChIKeyQZDQWCISQCEQHY-UHFFFAOYSA-N
MW84.14 g/mol
LogP0.94
Rot. Bonds

About 1,1,2-trimethylazirin-1-ium

1,1,2-trimethylazirin-1-ium (PubChem CID 123297319) has the molecular formula C5H10N+ and a molecular weight of 84.14 g/mol. Its IUPAC name is 1,1,2-trimethylazirin-1-ium.

Molecular Properties

Compound Name1,1,2-trimethylazirin-1-ium
PubChem CID123297319
Molecular FormulaC5H10N+
Molecular Weight84.14 g/mol
Exact Mass84.08
IUPAC Name1,1,2-trimethylazirin-1-ium
SMILESCC1=C[N+]1(C)C
InChIInChI=1S/C5H10N/c1-5-4-6(5,2)3/h4H,1-3H3/q+1
InChIKeyQZDQWCISQCEQHY-UHFFFAOYSA-N
XLogP0.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.14
LogP ≤ 50.94
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 1,1,2-trimethylazirin-1-ium?
The IUPAC name of 1,1,2-trimethylazirin-1-ium (CID 123297319) is 1,1,2-trimethylazirin-1-ium.
What is the SMILES notation for 1,1,2-trimethylazirin-1-ium?
The canonical SMILES for 1,1,2-trimethylazirin-1-ium is CC1=C[N+]1(C)C.
What is the InChIKey of 1,1,2-trimethylazirin-1-ium?
The InChIKey is QZDQWCISQCEQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N/c1-5-4-6(5,2)3/h4H,1-3H3/q+1.
What are the key properties of 1,1,2-trimethylazirin-1-ium?
1,1,2-trimethylazirin-1-ium has a molecular weight of 84.14 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethylazirin-1-ium is sourced from PubChem (CID 123297319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).