1-methyl-3H-pyridin-1-ium-2-one

C6H8NO+ — CID 135084376

IUPAC1-methyl-3H-pyridin-1-ium-2-one
SMILESC[N+]1=CC=CCC1=O
InChIInChI=1S/C6H8NO/c1-7-5-3-2-4-6(7)8/h2-3,5H,4H2,1H3/q+1
InChIKeyPYFMRBOBNYYRFI-UHFFFAOYSA-N
MW110.14 g/mol
LogP0.19
Rot. Bonds

About 1-methyl-3H-pyridin-1-ium-2-one

1-methyl-3H-pyridin-1-ium-2-one (PubChem CID 135084376) has the molecular formula C6H8NO+ and a molecular weight of 110.14 g/mol. Its IUPAC name is 1-methyl-3H-pyridin-1-ium-2-one.

Molecular Properties

Compound Name1-methyl-3H-pyridin-1-ium-2-one
PubChem CID135084376
Molecular FormulaC6H8NO+
Molecular Weight110.14 g/mol
Exact Mass110.06
IUPAC Name1-methyl-3H-pyridin-1-ium-2-one
SMILESC[N+]1=CC=CCC1=O
InChIInChI=1S/C6H8NO/c1-7-5-3-2-4-6(7)8/h2-3,5H,4H2,1H3/q+1
InChIKeyPYFMRBOBNYYRFI-UHFFFAOYSA-N
XLogP0.19
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.14
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3H-pyridin-1-ium-2-one?
The IUPAC name of 1-methyl-3H-pyridin-1-ium-2-one (CID 135084376) is 1-methyl-3H-pyridin-1-ium-2-one.
What is the SMILES notation for 1-methyl-3H-pyridin-1-ium-2-one?
The canonical SMILES for 1-methyl-3H-pyridin-1-ium-2-one is C[N+]1=CC=CCC1=O.
What is the InChIKey of 1-methyl-3H-pyridin-1-ium-2-one?
The InChIKey is PYFMRBOBNYYRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8NO/c1-7-5-3-2-4-6(7)8/h2-3,5H,4H2,1H3/q+1.
What are the key properties of 1-methyl-3H-pyridin-1-ium-2-one?
1-methyl-3H-pyridin-1-ium-2-one has a molecular weight of 110.14 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3H-pyridin-1-ium-2-one is sourced from PubChem (CID 135084376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).