methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate

C9H13NO4 — CID 70452868

IUPACmethyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate
SMILESCCC1COC(=O)/C(=C\C(=O)OC)N1
InChIInChI=1S/C9H13NO4/c1-3-6-5-14-9(12)7(10-6)4-8(11)13-2/h4,6,10H,3,5H2,1-2H3/b7-4+
InChIKeyLQDOBIQNMLBFSV-QPJJXVBHSA-N
MW199.21 g/mol
LogP-0.03
Rot. Bonds2

About methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate

methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate (PubChem CID 70452868) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate
PubChem CID70452868
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate
SMILESCCC1COC(=O)/C(=C\C(=O)OC)N1
InChIInChI=1S/C9H13NO4/c1-3-6-5-14-9(12)7(10-6)4-8(11)13-2/h4,6,10H,3,5H2,1-2H3/b7-4+
InChIKeyLQDOBIQNMLBFSV-QPJJXVBHSA-N
XLogP-0.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate (CID 70452868) is methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate is CCC1COC(=O)/C(=C\C(=O)OC)N1.
What is the InChIKey of methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate?
The InChIKey is LQDOBIQNMLBFSV-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H13NO4/c1-3-6-5-14-9(12)7(10-6)4-8(11)13-2/h4,6,10H,3,5H2,1-2H3/b7-4+.
What are the key properties of methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate?
methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate has a molecular weight of 199.21 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate is sourced from PubChem (CID 70452868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).