1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one

C6H12NO2+ — CID 19996295

IUPAC1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one
SMILESC[N+]1(CO)CCCC1=O
InChIInChI=1S/C6H12NO2/c1-7(5-8)4-2-3-6(7)9/h8H,2-5H2,1H3/q+1
InChIKeyPCTQPINTAJBSEF-UHFFFAOYSA-N
MW130.17 g/mol
LogP-0.30
Rot. Bonds1

About 1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one

1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one (PubChem CID 19996295) has the molecular formula C6H12NO2+ and a molecular weight of 130.17 g/mol. Its IUPAC name is 1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one.

Molecular Properties

Compound Name1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one
PubChem CID19996295
Molecular FormulaC6H12NO2+
Molecular Weight130.17 g/mol
Exact Mass130.09
IUPAC Name1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one
SMILESC[N+]1(CO)CCCC1=O
InChIInChI=1S/C6H12NO2/c1-7(5-8)4-2-3-6(7)9/h8H,2-5H2,1H3/q+1
InChIKeyPCTQPINTAJBSEF-UHFFFAOYSA-N
XLogP-0.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 5-0.30
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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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one?
The IUPAC name of 1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one (CID 19996295) is 1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one.
What is the SMILES notation for 1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one?
The canonical SMILES for 1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one is C[N+]1(CO)CCCC1=O.
What is the InChIKey of 1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one?
The InChIKey is PCTQPINTAJBSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO2/c1-7(5-8)4-2-3-6(7)9/h8H,2-5H2,1H3/q+1.
What are the key properties of 1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one?
1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one has a molecular weight of 130.17 g/mol, XLogP of -0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-1-methylpyrrolidin-1-ium-2-one is sourced from PubChem (CID 19996295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).