3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one

C9H16NO+ — CID 66893154

IUPAC3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one
SMILESC=CC1CC[N+](C)(CC)C1=O
InChIInChI=1S/C9H16NO/c1-4-8-6-7-10(3,5-2)9(8)11/h4,8H,1,5-7H2,2-3H3/q+1
InChIKeyGWRAWOSNNYXVAL-UHFFFAOYSA-N
MW154.23 g/mol
LogP1.19
Rot. Bonds2

About 3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one

3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one (PubChem CID 66893154) has the molecular formula C9H16NO+ and a molecular weight of 154.23 g/mol. Its IUPAC name is 3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one.

Molecular Properties

Compound Name3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one
PubChem CID66893154
Molecular FormulaC9H16NO+
Molecular Weight154.23 g/mol
Exact Mass154.12
IUPAC Name3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one
SMILESC=CC1CC[N+](C)(CC)C1=O
InChIInChI=1S/C9H16NO/c1-4-8-6-7-10(3,5-2)9(8)11/h4,8H,1,5-7H2,2-3H3/q+1
InChIKeyGWRAWOSNNYXVAL-UHFFFAOYSA-N
XLogP1.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one?
The IUPAC name of 3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one (CID 66893154) is 3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one.
What is the SMILES notation for 3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one?
The canonical SMILES for 3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one is C=CC1CC[N+](C)(CC)C1=O.
What is the InChIKey of 3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one?
The InChIKey is GWRAWOSNNYXVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO/c1-4-8-6-7-10(3,5-2)9(8)11/h4,8H,1,5-7H2,2-3H3/q+1.
What are the key properties of 3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one?
3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one has a molecular weight of 154.23 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one is sourced from PubChem (CID 66893154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).