(E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one

C12H19NO3 — CID 102421364

IUPAC(E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one
SMILESCC1(CC/C=C/C(=O)N2CCOCC2)CO1
InChIInChI=1S/C12H19NO3/c1-12(10-16-12)5-3-2-4-11(14)13-6-8-15-9-7-13/h2,4H,3,5-10H2,1H3/b4-2+
InChIKeyJXXCYQZQHVXMMZ-DUXPYHPUSA-N
MW225.29 g/mol
LogP0.97
Rot. Bonds4

About (E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one

(E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one (PubChem CID 102421364) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one
PubChem CID102421364
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one
SMILESCC1(CC/C=C/C(=O)N2CCOCC2)CO1
InChIInChI=1S/C12H19NO3/c1-12(10-16-12)5-3-2-4-11(14)13-6-8-15-9-7-13/h2,4H,3,5-10H2,1H3/b4-2+
InChIKeyJXXCYQZQHVXMMZ-DUXPYHPUSA-N
XLogP0.97
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 (E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one?
The IUPAC name of (E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one (CID 102421364) is (E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one.
What is the SMILES notation for (E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one?
The canonical SMILES for (E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one is CC1(CC/C=C/C(=O)N2CCOCC2)CO1.
What is the InChIKey of (E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one?
The InChIKey is JXXCYQZQHVXMMZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(10-16-12)5-3-2-4-11(14)13-6-8-15-9-7-13/h2,4H,3,5-10H2,1H3/b4-2+.
What are the key properties of (E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one?
(E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one has a molecular weight of 225.29 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2-methyloxiran-2-yl)-1-morpholin-4-ylpent-2-en-1-one is sourced from PubChem (CID 102421364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).