1-(2H-azirin-1-ium-1-yl)ethanamine

C4H9N2+ — CID 123386757

IUPAC1-(2H-azirin-1-ium-1-yl)ethanamine
SMILESCC(N)[N+]1=CC1
InChIInChI=1S/C4H9N2/c1-4(5)6-2-3-6/h2,4H,3,5H2,1H3/q+1
InChIKeyORGYIOVFRFGNTM-UHFFFAOYSA-N
MW85.13 g/mol
LogP-0.61
Rot. Bonds1

About 1-(2H-azirin-1-ium-1-yl)ethanamine

1-(2H-azirin-1-ium-1-yl)ethanamine (PubChem CID 123386757) has the molecular formula C4H9N2+ and a molecular weight of 85.13 g/mol. Its IUPAC name is 1-(2H-azirin-1-ium-1-yl)ethanamine.

Molecular Properties

Compound Name1-(2H-azirin-1-ium-1-yl)ethanamine
PubChem CID123386757
Molecular FormulaC4H9N2+
Molecular Weight85.13 g/mol
Exact Mass85.08
IUPAC Name1-(2H-azirin-1-ium-1-yl)ethanamine
SMILESCC(N)[N+]1=CC1
InChIInChI=1S/C4H9N2/c1-4(5)6-2-3-6/h2,4H,3,5H2,1H3/q+1
InChIKeyORGYIOVFRFGNTM-UHFFFAOYSA-N
XLogP-0.61
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.13
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-(2H-azirin-1-ium-1-yl)ethanamine?
The IUPAC name of 1-(2H-azirin-1-ium-1-yl)ethanamine (CID 123386757) is 1-(2H-azirin-1-ium-1-yl)ethanamine.
What is the SMILES notation for 1-(2H-azirin-1-ium-1-yl)ethanamine?
The canonical SMILES for 1-(2H-azirin-1-ium-1-yl)ethanamine is CC(N)[N+]1=CC1.
What is the InChIKey of 1-(2H-azirin-1-ium-1-yl)ethanamine?
The InChIKey is ORGYIOVFRFGNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N2/c1-4(5)6-2-3-6/h2,4H,3,5H2,1H3/q+1.
What are the key properties of 1-(2H-azirin-1-ium-1-yl)ethanamine?
1-(2H-azirin-1-ium-1-yl)ethanamine has a molecular weight of 85.13 g/mol, XLogP of -0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-azirin-1-ium-1-yl)ethanamine is sourced from PubChem (CID 123386757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).