1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium

C7H12N+ — CID 163644891

IUPAC1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium
SMILESC[N+]1(C23CC2C3)CC1
InChIInChI=1S/C7H12N/c1-8(2-3-8)7-4-6(7)5-7/h6H,2-5H2,1H3/q+1
InChIKeyZXWZTZMLYIZBGA-UHFFFAOYSA-N
MW110.18 g/mol
LogP0.61
Rot. Bonds1

About 1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium

1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium (PubChem CID 163644891) has the molecular formula C7H12N+ and a molecular weight of 110.18 g/mol. Its IUPAC name is 1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium.

Molecular Properties

Compound Name1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium
PubChem CID163644891
Molecular FormulaC7H12N+
Molecular Weight110.18 g/mol
Exact Mass110.10
IUPAC Name1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium
SMILESC[N+]1(C23CC2C3)CC1
InChIInChI=1S/C7H12N/c1-8(2-3-8)7-4-6(7)5-7/h6H,2-5H2,1H3/q+1
InChIKeyZXWZTZMLYIZBGA-UHFFFAOYSA-N
XLogP0.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.18
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium?
The IUPAC name of 1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium (CID 163644891) is 1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium.
What is the SMILES notation for 1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium?
The canonical SMILES for 1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium is C[N+]1(C23CC2C3)CC1.
What is the InChIKey of 1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium?
The InChIKey is ZXWZTZMLYIZBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N/c1-8(2-3-8)7-4-6(7)5-7/h6H,2-5H2,1H3/q+1.
What are the key properties of 1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium?
1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium has a molecular weight of 110.18 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[1.1.0]butanyl)-1-methylaziridin-1-ium is sourced from PubChem (CID 163644891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).