3,3-dimethyloxiran-2-imine

C4H7NO — CID 139834358

IUPAC3,3-dimethyloxiran-2-imine
SMILES[H]/N=C1\OC1(C)C
InChIInChI=1S/C4H7NO/c1-4(2)3(5)6-4/h5H,1-2H3/b5-3-
InChIKeyYGGTYJBLSYJIRF-HYXAFXHYSA-N
MW85.11 g/mol
LogP0.77
Rot. Bonds

About 3,3-dimethyloxiran-2-imine

3,3-dimethyloxiran-2-imine (PubChem CID 139834358) has the molecular formula C4H7NO and a molecular weight of 85.11 g/mol. Its IUPAC name is 3,3-dimethyloxiran-2-imine.

Molecular Properties

Compound Name3,3-dimethyloxiran-2-imine
PubChem CID139834358
Molecular FormulaC4H7NO
Molecular Weight85.11 g/mol
Exact Mass85.05
IUPAC Name3,3-dimethyloxiran-2-imine
SMILES[H]/N=C1\OC1(C)C
InChIInChI=1S/C4H7NO/c1-4(2)3(5)6-4/h5H,1-2H3/b5-3-
InChIKeyYGGTYJBLSYJIRF-HYXAFXHYSA-N
XLogP0.77
TPSA36.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyloxiran-2-imine?
The IUPAC name of 3,3-dimethyloxiran-2-imine (CID 139834358) is 3,3-dimethyloxiran-2-imine.
What is the SMILES notation for 3,3-dimethyloxiran-2-imine?
The canonical SMILES for 3,3-dimethyloxiran-2-imine is [H]/N=C1\OC1(C)C.
What is the InChIKey of 3,3-dimethyloxiran-2-imine?
The InChIKey is YGGTYJBLSYJIRF-HYXAFXHYSA-N. The full InChI is InChI=1S/C4H7NO/c1-4(2)3(5)6-4/h5H,1-2H3/b5-3-.
What are the key properties of 3,3-dimethyloxiran-2-imine?
3,3-dimethyloxiran-2-imine has a molecular weight of 85.11 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyloxiran-2-imine is sourced from PubChem (CID 139834358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).