1-ethenyl-1-methylpyrrolidin-1-ium-2-one

C7H12NO+ — CID 54451790

IUPAC1-ethenyl-1-methylpyrrolidin-1-ium-2-one
SMILESC=C[N+]1(C)CCCC1=O
InChIInChI=1S/C7H12NO/c1-3-8(2)6-4-5-7(8)9/h3H,1,4-6H2,2H3/q+1
InChIKeyKJOROBKBBHVJMS-UHFFFAOYSA-N
MW126.18 g/mol
LogP0.90
Rot. Bonds1

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

1-ethenyl-1-methylpyrrolidin-1-ium-2-one (PubChem CID 54451790) has the molecular formula C7H12NO+ and a molecular weight of 126.18 g/mol. Its IUPAC name is 1-ethenyl-1-methylpyrrolidin-1-ium-2-one.

Molecular Properties

Compound Name1-ethenyl-1-methylpyrrolidin-1-ium-2-one
PubChem CID54451790
Molecular FormulaC7H12NO+
Molecular Weight126.18 g/mol
Exact Mass126.09
IUPAC Name1-ethenyl-1-methylpyrrolidin-1-ium-2-one
SMILESC=C[N+]1(C)CCCC1=O
InChIInChI=1S/C7H12NO/c1-3-8(2)6-4-5-7(8)9/h3H,1,4-6H2,2H3/q+1
InChIKeyKJOROBKBBHVJMS-UHFFFAOYSA-N
XLogP0.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-3-methyl-1,3-oxazolidin-3-ium-2-one
CID 23198189
2-(1-ethenyl-2-oxopyrrolidin-1-ium-1-yl)acetic acid
CID 19747147
1-butyl-1-methylpyrrolidin-1-ium-2-one bromide
CID 154701921
1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one
CID 123911106
1,1-dimethylpiperidin-1-ium-3-one chloride
CID 87567389
1-cyclopentyl-1-propylpyrrolidin-1-ium-2-one
CID 57278709
1-methyl-1-prop-2-enylpiperidin-1-ium-4-one bromide
CID 87618689
1,1-di(propan-2-yl)piperidin-1-ium-2-one chloride
CID 68825853
1-acetyl-1-methylazepan-1-ium-4-one acetate
CID 134893688
1-acetyl-5-ethenylpyrrolidin-2-one
CID 19861403
1,1-dimethylpiperidin-1-ium-4-one;hydroiodide
CID 102565198
1,1-bis(3-hydroxypropyl)pyrrolidin-1-ium-2-one
CID 54207638

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-1-methylpyrrolidin-1-ium-2-one?
The IUPAC name of 1-ethenyl-1-methylpyrrolidin-1-ium-2-one (CID 54451790) is 1-ethenyl-1-methylpyrrolidin-1-ium-2-one.
What is the SMILES notation for 1-ethenyl-1-methylpyrrolidin-1-ium-2-one?
The canonical SMILES for 1-ethenyl-1-methylpyrrolidin-1-ium-2-one is C=C[N+]1(C)CCCC1=O.
What is the InChIKey of 1-ethenyl-1-methylpyrrolidin-1-ium-2-one?
The InChIKey is KJOROBKBBHVJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO/c1-3-8(2)6-4-5-7(8)9/h3H,1,4-6H2,2H3/q+1.
What are the key properties of 1-ethenyl-1-methylpyrrolidin-1-ium-2-one?
1-ethenyl-1-methylpyrrolidin-1-ium-2-one has a molecular weight of 126.18 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-1-methylpyrrolidin-1-ium-2-one is sourced from PubChem (CID 54451790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).