6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one

C7H14NO3+ — CID 3404687

IUPAC6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one
SMILESC[N+]1(C)CC(=O)OC(CO)C1
InChIInChI=1S/C7H14NO3/c1-8(2)3-6(5-9)11-7(10)4-8/h6,9H,3-5H2,1-2H3/q+1
InChIKeyRFQDDKNVQONAHK-UHFFFAOYSA-N
MW160.19 g/mol
LogP-1.02
Rot. Bonds1

About 6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one

6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one (PubChem CID 3404687) has the molecular formula C7H14NO3+ and a molecular weight of 160.19 g/mol. Its IUPAC name is 6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one
PubChem CID3404687
Molecular FormulaC7H14NO3+
Molecular Weight160.19 g/mol
Exact Mass160.10
IUPAC Name6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one
SMILESC[N+]1(C)CC(=O)OC(CO)C1
InChIInChI=1S/C7H14NO3/c1-8(2)3-6(5-9)11-7(10)4-8/h6,9H,3-5H2,1-2H3/q+1
InChIKeyRFQDDKNVQONAHK-UHFFFAOYSA-N
XLogP-1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one?
The IUPAC name of 6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one (CID 3404687) is 6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one.
What is the SMILES notation for 6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one?
The canonical SMILES for 6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one is C[N+]1(C)CC(=O)OC(CO)C1.
What is the InChIKey of 6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one?
The InChIKey is RFQDDKNVQONAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO3/c1-8(2)3-6(5-9)11-7(10)4-8/h6,9H,3-5H2,1-2H3/q+1.
What are the key properties of 6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one?
6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one has a molecular weight of 160.19 g/mol, XLogP of -1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-4,4-dimethylmorpholin-4-ium-2-one is sourced from PubChem (CID 3404687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).