4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one

C8H14NO2+ — CID 178173136

IUPAC4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one
SMILESC=[N+]1C(=O)COCC1C(C)C
InChIInChI=1S/C8H14NO2/c1-6(2)7-4-11-5-8(10)9(7)3/h6-7H,3-5H2,1-2H3/q+1
InChIKeyPNJFOGVXTBEWMA-UHFFFAOYSA-N
MW156.20 g/mol
LogP0.28
Rot. Bonds1

About 4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one

4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one (PubChem CID 178173136) has the molecular formula C8H14NO2+ and a molecular weight of 156.20 g/mol. Its IUPAC name is 4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one.

Molecular Properties

Compound Name4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one
PubChem CID178173136
Molecular FormulaC8H14NO2+
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one
SMILESC=[N+]1C(=O)COCC1C(C)C
InChIInChI=1S/C8H14NO2/c1-6(2)7-4-11-5-8(10)9(7)3/h6-7H,3-5H2,1-2H3/q+1
InChIKeyPNJFOGVXTBEWMA-UHFFFAOYSA-N
XLogP0.28
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one?
The IUPAC name of 4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one (CID 178173136) is 4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one.
What is the SMILES notation for 4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one?
The canonical SMILES for 4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one is C=[N+]1C(=O)COCC1C(C)C.
What is the InChIKey of 4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one?
The InChIKey is PNJFOGVXTBEWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NO2/c1-6(2)7-4-11-5-8(10)9(7)3/h6-7H,3-5H2,1-2H3/q+1.
What are the key properties of 4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one?
4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one has a molecular weight of 156.20 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-5-propan-2-ylmorpholin-4-ium-3-one is sourced from PubChem (CID 178173136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).