3-ethyloxiran-2-imine

C4H7NO — CID 123411289

IUPAC3-ethyloxiran-2-imine
SMILES[H]/N=C1\OC1CC
InChIInChI=1S/C4H7NO/c1-2-3-4(5)6-3/h3,5H,2H2,1H3/b5-4-
InChIKeyXFVKRHYCSGOMJZ-PLNGDYQASA-N
MW85.11 g/mol
LogP0.77
Rot. Bonds1

About 3-ethyloxiran-2-imine

3-ethyloxiran-2-imine (PubChem CID 123411289) has the molecular formula C4H7NO and a molecular weight of 85.11 g/mol. Its IUPAC name is 3-ethyloxiran-2-imine.

Molecular Properties

Compound Name3-ethyloxiran-2-imine
PubChem CID123411289
Molecular FormulaC4H7NO
Molecular Weight85.11 g/mol
Exact Mass85.05
IUPAC Name3-ethyloxiran-2-imine
SMILES[H]/N=C1\OC1CC
InChIInChI=1S/C4H7NO/c1-2-3-4(5)6-3/h3,5H,2H2,1H3/b5-4-
InChIKeyXFVKRHYCSGOMJZ-PLNGDYQASA-N
XLogP0.77
TPSA36.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.11
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(3-Methyloxiran-2-yl)ethanimine
CID 90929945
1-(Oxiran-2-yl)propan-1-imine
CID 123940754
3-Methyloxiran-2-imine
CID 145793056

Frequently Asked Questions

What is the IUPAC name of 3-ethyloxiran-2-imine?
The IUPAC name of 3-ethyloxiran-2-imine (CID 123411289) is 3-ethyloxiran-2-imine.
What is the SMILES notation for 3-ethyloxiran-2-imine?
The canonical SMILES for 3-ethyloxiran-2-imine is [H]/N=C1\OC1CC.
What is the InChIKey of 3-ethyloxiran-2-imine?
The InChIKey is XFVKRHYCSGOMJZ-PLNGDYQASA-N. The full InChI is InChI=1S/C4H7NO/c1-2-3-4(5)6-3/h3,5H,2H2,1H3/b5-4-.
What are the key properties of 3-ethyloxiran-2-imine?
3-ethyloxiran-2-imine has a molecular weight of 85.11 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyloxiran-2-imine is sourced from PubChem (CID 123411289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).