1-ethyl-2-methylpyridin-1-ium-3,4-diol

C8H12NO2+ — CID 90127578

IUPAC1-ethyl-2-methylpyridin-1-ium-3,4-diol
SMILESCC[n+]1ccc(O)c(O)c1C
InChIInChI=1S/C8H11NO2/c1-3-9-5-4-7(10)8(11)6(9)2/h4-5,11H,3H2,1-2H3/p+1
InChIKeyLCWFIBYPSAWVLI-UHFFFAOYSA-O
MW154.19 g/mol
LogP0.71
Rot. Bonds1

About 1-ethyl-2-methylpyridin-1-ium-3,4-diol

1-ethyl-2-methylpyridin-1-ium-3,4-diol (PubChem CID 90127578) has the molecular formula C8H12NO2+ and a molecular weight of 154.19 g/mol. Its IUPAC name is 1-ethyl-2-methylpyridin-1-ium-3,4-diol.

Molecular Properties

Compound Name1-ethyl-2-methylpyridin-1-ium-3,4-diol
PubChem CID90127578
Molecular FormulaC8H12NO2+
Molecular Weight154.19 g/mol
Exact Mass154.09
IUPAC Name1-ethyl-2-methylpyridin-1-ium-3,4-diol
SMILESCC[n+]1ccc(O)c(O)c1C
InChIInChI=1S/C8H11NO2/c1-3-9-5-4-7(10)8(11)6(9)2/h4-5,11H,3H2,1-2H3/p+1
InChIKeyLCWFIBYPSAWVLI-UHFFFAOYSA-O
XLogP0.71
TPSA44.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-(hydroxymethyl)pyridin-1-ium-3,4-diol chloride
CID 10536251
3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride
CID 10758369
1,2-dimethylpyridin-1-ium-3-ol
CID 4271972
2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol
CID 10823677
2-ethyl-1,6-dimethylpyrrolo[1,2-a]pyrazin-2-ium
CID 3975007
benzene-1,2,3,4-tetrol;methanol
CID 174976921
benzene-1,2,3,4-tetrol;butan-2-one
CID 174644539
3-methylbenzene-1,2-diol
CID 135381405
1-ethyl-4-(1-ethyl-2-methylpyridin-1-ium-4-yl)quinolin-1-ium
CID 137387681
ethanol;1-ethyl-4-methylpyridin-1-ium
CID 91117915
3-ethylbenzene-1,2-diol;3-methylbenzene-1,2-diol
CID 158712110
butane-2,2-diol;3-methylbenzene-1,2-diol
CID 174976791

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methylpyridin-1-ium-3,4-diol?
The IUPAC name of 1-ethyl-2-methylpyridin-1-ium-3,4-diol (CID 90127578) is 1-ethyl-2-methylpyridin-1-ium-3,4-diol.
What is the SMILES notation for 1-ethyl-2-methylpyridin-1-ium-3,4-diol?
The canonical SMILES for 1-ethyl-2-methylpyridin-1-ium-3,4-diol is CC[n+]1ccc(O)c(O)c1C.
What is the InChIKey of 1-ethyl-2-methylpyridin-1-ium-3,4-diol?
The InChIKey is LCWFIBYPSAWVLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11NO2/c1-3-9-5-4-7(10)8(11)6(9)2/h4-5,11H,3H2,1-2H3/p+1.
What are the key properties of 1-ethyl-2-methylpyridin-1-ium-3,4-diol?
1-ethyl-2-methylpyridin-1-ium-3,4-diol has a molecular weight of 154.19 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methylpyridin-1-ium-3,4-diol is sourced from PubChem (CID 90127578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).