1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one

C14H19N2O2+ — CID 159185875

IUPAC1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one
SMILESCC1=CC=[N+](C)C(=O)C1.Cc1cccc(=O)n1C
InChIInChI=1S/C7H10NO.C7H9NO/c1-6-3-4-8(2)7(9)5-6;1-6-4-3-5-7(9)8(6)2/h3-4H,5H2,1-2H3;3-5H,1-2H3/q+1;
InChIKeyXHPMKLAQDLOWDH-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.27
Rot. Bonds

About 1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one

1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one (PubChem CID 159185875) has the molecular formula C14H19N2O2+ and a molecular weight of 247.32 g/mol. Its IUPAC name is 1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one
PubChem CID159185875
Molecular FormulaC14H19N2O2+
Molecular Weight247.32 g/mol
Exact Mass247.14
IUPAC Name1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one
SMILESCC1=CC=[N+](C)C(=O)C1.Cc1cccc(=O)n1C
InChIInChI=1S/C7H10NO.C7H9NO/c1-6-3-4-8(2)7(9)5-6;1-6-4-3-5-7(9)8(6)2/h3-4H,5H2,1-2H3;3-5H,1-2H3/q+1;
InChIKeyXHPMKLAQDLOWDH-UHFFFAOYSA-N
XLogP1.27
TPSA42.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,7-Dimethyl-1,7-naphthyridin-6-one
CID 59284093
[2-Ethyl-3-(ethylideneamino)but-2-enoyl]-dimethyl-prop-1-en-2-ylazanium
CID 90982885
1-(2,3-Dihydropyridin-4-yl)pyridin-2-one
CID 118680521
1-Ethyl-3,5,7-trimethyl-9,10-dihydropyrido[3,2-c]azocin-2-one
CID 123378105
ethane;1-methyl-5-(methyliminomethyl)-4-[(Z)-prop-1-enyl]-3H-pyridine-2,6-dione
CID 143838789
Ethane;5-ethenyl-4-(ethylideneamino)-1-methyl-2,3-dihydropyridin-6-one
CID 145394193
3-(1-Amino-3-methyliminoprop-1-en-2-yl)-1-propan-2-ylpyridin-2-one
CID 174243400
1-(4,4-Dideuterioindol-7-yl)pyridin-2-one
CID 175841544
3-(2,3-Dihydropyridin-5-yl)-1-methylpyridin-2-one
CID 175996979
4-[(E)-1-[[(Z)-but-2-enylidene]amino]pent-1-enyl]-1,3-dimethylpyridin-2-one
CID 176707488
ethane;1-[(5-methyl-4H-pyridin-4-id-2-yl)methyl]pyridin-2-one;yttrium
CID 177234828
1,7,9-Trimethylpyrido[1,2-a]pyrazin-6-one
CID 140746693

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one?
The IUPAC name of 1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one (CID 159185875) is 1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one.
What is the SMILES notation for 1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one?
The canonical SMILES for 1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one is CC1=CC=[N+](C)C(=O)C1.Cc1cccc(=O)n1C.
What is the InChIKey of 1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one?
The InChIKey is XHPMKLAQDLOWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NO.C7H9NO/c1-6-3-4-8(2)7(9)5-6;1-6-4-3-5-7(9)8(6)2/h3-4H,5H2,1-2H3;3-5H,1-2H3/q+1;.
What are the key properties of 1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one?
1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one has a molecular weight of 247.32 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3H-pyridin-1-ium-2-one;1,6-dimethylpyridin-2-one is sourced from PubChem (CID 159185875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).