1-(1-ethylazirin-1-ium-1-yl)ethanimine

C6H11N2+ — CID 147807396

IUPAC1-(1-ethylazirin-1-ium-1-yl)ethanimine
SMILES[H]/N=C(\C)[N+]1(CC)C=C1
InChIInChI=1S/C6H11N2/c1-3-8(4-5-8)6(2)7/h4-5,7H,3H2,1-2H3/q+1/b7-6+
InChIKeyPCXUAIBZVNTXBL-VOTSOKGWSA-N
MW111.17 g/mol
LogP1.31
Rot. Bonds1

About 1-(1-ethylazirin-1-ium-1-yl)ethanimine

1-(1-ethylazirin-1-ium-1-yl)ethanimine (PubChem CID 147807396) has the molecular formula C6H11N2+ and a molecular weight of 111.17 g/mol. Its IUPAC name is 1-(1-ethylazirin-1-ium-1-yl)ethanimine.

Molecular Properties

Compound Name1-(1-ethylazirin-1-ium-1-yl)ethanimine
PubChem CID147807396
Molecular FormulaC6H11N2+
Molecular Weight111.17 g/mol
Exact Mass111.09
IUPAC Name1-(1-ethylazirin-1-ium-1-yl)ethanimine
SMILES[H]/N=C(\C)[N+]1(CC)C=C1
InChIInChI=1S/C6H11N2/c1-3-8(4-5-8)6(2)7/h4-5,7H,3H2,1-2H3/q+1/b7-6+
InChIKeyPCXUAIBZVNTXBL-VOTSOKGWSA-N
XLogP1.31
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.17
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylazirin-1-ium-1-yl)ethanimine?
The IUPAC name of 1-(1-ethylazirin-1-ium-1-yl)ethanimine (CID 147807396) is 1-(1-ethylazirin-1-ium-1-yl)ethanimine.
What is the SMILES notation for 1-(1-ethylazirin-1-ium-1-yl)ethanimine?
The canonical SMILES for 1-(1-ethylazirin-1-ium-1-yl)ethanimine is [H]/N=C(\C)[N+]1(CC)C=C1.
What is the InChIKey of 1-(1-ethylazirin-1-ium-1-yl)ethanimine?
The InChIKey is PCXUAIBZVNTXBL-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H11N2/c1-3-8(4-5-8)6(2)7/h4-5,7H,3H2,1-2H3/q+1/b7-6+.
What are the key properties of 1-(1-ethylazirin-1-ium-1-yl)ethanimine?
1-(1-ethylazirin-1-ium-1-yl)ethanimine has a molecular weight of 111.17 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylazirin-1-ium-1-yl)ethanimine is sourced from PubChem (CID 147807396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).