[1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate

C10H17N2O3+ — CID 54391742

IUPAC[1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate
SMILESCC(=O)OC(C#N)C[N+]1(C)CCOCC1
InChIInChI=1S/C10H17N2O3/c1-9(13)15-10(7-11)8-12(2)3-5-14-6-4-12/h10H,3-6,8H2,1-2H3/q+1
InChIKeyVHCMITOOURHLOZ-UHFFFAOYSA-N
MW213.26 g/mol
LogP-0.08
Rot. Bonds3

About [1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate

[1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate (PubChem CID 54391742) has the molecular formula C10H17N2O3+ and a molecular weight of 213.26 g/mol. Its IUPAC name is [1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate.

Molecular Properties

Compound Name[1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate
PubChem CID54391742
Molecular FormulaC10H17N2O3+
Molecular Weight213.26 g/mol
Exact Mass213.12
IUPAC Name[1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate
SMILESCC(=O)OC(C#N)C[N+]1(C)CCOCC1
InChIInChI=1S/C10H17N2O3/c1-9(13)15-10(7-11)8-12(2)3-5-14-6-4-12/h10H,3-6,8H2,1-2H3/q+1
InChIKeyVHCMITOOURHLOZ-UHFFFAOYSA-N
XLogP-0.08
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate?
The IUPAC name of [1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate (CID 54391742) is [1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate.
What is the SMILES notation for [1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate?
The canonical SMILES for [1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate is CC(=O)OC(C#N)C[N+]1(C)CCOCC1.
What is the InChIKey of [1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate?
The InChIKey is VHCMITOOURHLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O3/c1-9(13)15-10(7-11)8-12(2)3-5-14-6-4-12/h10H,3-6,8H2,1-2H3/q+1.
What are the key properties of [1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate?
[1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate has a molecular weight of 213.26 g/mol, XLogP of -0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-2-(4-methylmorpholin-4-ium-4-yl)ethyl] acetate is sourced from PubChem (CID 54391742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).