1,5-dimethyl-3H-pyridin-1-ium-2-one

C7H10NO+ — CID 135074933

IUPAC1,5-dimethyl-3H-pyridin-1-ium-2-one
SMILESCC1=CCC(=O)[N+](C)=C1
InChIInChI=1S/C7H10NO/c1-6-3-4-7(9)8(2)5-6/h3,5H,4H2,1-2H3/q+1
InChIKeyRWADBHNZLYZJMS-UHFFFAOYSA-N
MW124.16 g/mol
LogP0.58
Rot. Bonds

About 1,5-dimethyl-3H-pyridin-1-ium-2-one

1,5-dimethyl-3H-pyridin-1-ium-2-one (PubChem CID 135074933) has the molecular formula C7H10NO+ and a molecular weight of 124.16 g/mol. Its IUPAC name is 1,5-dimethyl-3H-pyridin-1-ium-2-one.

Molecular Properties

Compound Name1,5-dimethyl-3H-pyridin-1-ium-2-one
PubChem CID135074933
Molecular FormulaC7H10NO+
Molecular Weight124.16 g/mol
Exact Mass124.08
IUPAC Name1,5-dimethyl-3H-pyridin-1-ium-2-one
SMILESCC1=CCC(=O)[N+](C)=C1
InChIInChI=1S/C7H10NO/c1-6-3-4-7(9)8(2)5-6/h3,5H,4H2,1-2H3/q+1
InChIKeyRWADBHNZLYZJMS-UHFFFAOYSA-N
XLogP0.58
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.16
LogP ≤ 50.58
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 1,5-dimethyl-3H-pyridin-1-ium-2-one?
The IUPAC name of 1,5-dimethyl-3H-pyridin-1-ium-2-one (CID 135074933) is 1,5-dimethyl-3H-pyridin-1-ium-2-one.
What is the SMILES notation for 1,5-dimethyl-3H-pyridin-1-ium-2-one?
The canonical SMILES for 1,5-dimethyl-3H-pyridin-1-ium-2-one is CC1=CCC(=O)[N+](C)=C1.
What is the InChIKey of 1,5-dimethyl-3H-pyridin-1-ium-2-one?
The InChIKey is RWADBHNZLYZJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NO/c1-6-3-4-7(9)8(2)5-6/h3,5H,4H2,1-2H3/q+1.
What are the key properties of 1,5-dimethyl-3H-pyridin-1-ium-2-one?
1,5-dimethyl-3H-pyridin-1-ium-2-one has a molecular weight of 124.16 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3H-pyridin-1-ium-2-one is sourced from PubChem (CID 135074933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).