5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one

C10H15N2O+ — CID 6955053

IUPAC5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one
SMILESC[NH+]1CCC[C@H]1c1ccc(=O)[nH]c1
InChIInChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1
InChIKeyATRCOGLZUCICIV-VIFPVBQESA-O
MW179.24 g/mol
LogP-0.28
Rot. Bonds1

About 5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one

5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one (PubChem CID 6955053) has the molecular formula C10H15N2O+ and a molecular weight of 179.24 g/mol. Its IUPAC name is 5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one
PubChem CID6955053
Molecular FormulaC10H15N2O+
Molecular Weight179.24 g/mol
Exact Mass179.12
IUPAC Name5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one
SMILESC[NH+]1CCC[C@H]1c1ccc(=O)[nH]c1
InChIInChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1
InChIKeyATRCOGLZUCICIV-VIFPVBQESA-O
XLogP-0.28
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one (CID 6955053) is 5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one is C[NH+]1CCC[C@H]1c1ccc(=O)[nH]c1.
What is the InChIKey of 5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one?
The InChIKey is ATRCOGLZUCICIV-VIFPVBQESA-O. The full InChI is InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1.
What are the key properties of 5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one?
5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one has a molecular weight of 179.24 g/mol, XLogP of -0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-methylpyrrolidin-1-ium-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 6955053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).