1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one

C8H16NO2+ — CID 123911106

IUPAC1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one
SMILESC[N+]1(CCCO)CCCC1=O
InChIInChI=1S/C8H16NO2/c1-9(6-3-7-10)5-2-4-8(9)11/h10H,2-7H2,1H3/q+1
InChIKeyCTMLTWXVTJEDJL-UHFFFAOYSA-N
MW158.22 g/mol
LogP0.14
Rot. Bonds3

About 1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one

1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one (PubChem CID 123911106) has the molecular formula C8H16NO2+ and a molecular weight of 158.22 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one
PubChem CID123911106
Molecular FormulaC8H16NO2+
Molecular Weight158.22 g/mol
Exact Mass158.12
IUPAC Name1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one
SMILESC[N+]1(CCCO)CCCC1=O
InChIInChI=1S/C8H16NO2/c1-9(6-3-7-10)5-2-4-8(9)11/h10H,2-7H2,1H3/q+1
InChIKeyCTMLTWXVTJEDJL-UHFFFAOYSA-N
XLogP0.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Hydroxyethyl)-2-pyrrolidinone
CID 76980
2-Pyrrolidinone, 1-(hydroxymethyl)-
CID 84911
5-hydroxy-N-methylpyrrolidone
CID 6426685
1-(3-Hydroxypropyl)pyrrolidin-2-one
CID 566744
Nsc226270
CID 313147
1-Ethyl-5-hydroxy-2-pyrrolidinone
CID 90921336
1-(2-Fluoro-3-hydroxypropyl)pyrrolidine-2,5-dione
CID 130128752
1-[(1S)-1-(Hydroxymethyl)propyl]-2-pyrrolidinone
CID 11961406
1-(1-Hydroxyethyl)pyrrolidin-2-one
CID 13797250
Hydroxymethylacetylpyrrolidine
CID 19039589
1-(Hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one
CID 19996295
1-(3-Methoxypropyl)pyrrolidin-2-one
CID 21889677

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one?
The IUPAC name of 1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one (CID 123911106) is 1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one.
What is the SMILES notation for 1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one?
The canonical SMILES for 1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one is C[N+]1(CCCO)CCCC1=O.
What is the InChIKey of 1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one?
The InChIKey is CTMLTWXVTJEDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO2/c1-9(6-3-7-10)5-2-4-8(9)11/h10H,2-7H2,1H3/q+1.
What are the key properties of 1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one?
1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one has a molecular weight of 158.22 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-1-methylpyrrolidin-1-ium-2-one is sourced from PubChem (CID 123911106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).