ethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate

C7H13NO3 — CID 13187599

IUPACethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate
SMILESCCO/C(C)=N/OCC1CO1
InChIInChI=1S/C7H13NO3/c1-3-9-6(2)8-11-5-7-4-10-7/h7H,3-5H2,1-2H3/b8-6+
InChIKeyJQCQEKFNNFINPM-SOFGYWHQSA-N
MW159.18 g/mol
LogP0.77
Rot. Bonds4

About ethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate

ethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate (PubChem CID 13187599) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is ethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate
PubChem CID13187599
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Nameethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate
SMILESCCO/C(C)=N/OCC1CO1
InChIInChI=1S/C7H13NO3/c1-3-9-6(2)8-11-5-7-4-10-7/h7H,3-5H2,1-2H3/b8-6+
InChIKeyJQCQEKFNNFINPM-SOFGYWHQSA-N
XLogP0.77
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate?
The IUPAC name of ethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate (CID 13187599) is ethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate.
What is the SMILES notation for ethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate?
The canonical SMILES for ethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate is CCO/C(C)=N/OCC1CO1.
What is the InChIKey of ethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate?
The InChIKey is JQCQEKFNNFINPM-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-9-6(2)8-11-5-7-4-10-7/h7H,3-5H2,1-2H3/b8-6+.
What are the key properties of ethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate?
ethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate has a molecular weight of 159.18 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-(oxiran-2-ylmethoxy)ethanimidate is sourced from PubChem (CID 13187599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).