sodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one

C10H16NNaO3 — CID 161134871

IUPACsodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one
SMILESCC[O-].Cc1c[nH]c(CO)c(C)c1=O.[Na+]
InChIInChI=1S/C8H11NO2.C2H5O.Na/c1-5-3-9-7(4-10)6(2)8(5)11;1-2-3;/h3,10H,4H2,1-2H3,(H,9,11);2H2,1H3;/q;-1;+1
InChIKeyRECOKWPGSFOQOI-UHFFFAOYSA-N
MW221.23 g/mol
LogP-3.15
Rot. Bonds1

About sodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one

sodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one (PubChem CID 161134871) has the molecular formula C10H16NNaO3 and a molecular weight of 221.23 g/mol. Its IUPAC name is sodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Namesodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one
PubChem CID161134871
Molecular FormulaC10H16NNaO3
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Namesodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one
SMILESCC[O-].Cc1c[nH]c(CO)c(C)c1=O.[Na+]
InChIInChI=1S/C8H11NO2.C2H5O.Na/c1-5-3-9-7(4-10)6(2)8(5)11;1-2-3;/h3,10H,4H2,1-2H3,(H,9,11);2H2,1H3;/q;-1;+1
InChIKeyRECOKWPGSFOQOI-UHFFFAOYSA-N
XLogP-3.15
TPSA76.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-3.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one?
The IUPAC name of sodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one (CID 161134871) is sodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for sodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one?
The canonical SMILES for sodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one is CC[O-].Cc1c[nH]c(CO)c(C)c1=O.[Na+].
What is the InChIKey of sodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one?
The InChIKey is RECOKWPGSFOQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C2H5O.Na/c1-5-3-9-7(4-10)6(2)8(5)11;1-2-3;/h3,10H,4H2,1-2H3,(H,9,11);2H2,1H3;/q;-1;+1.
What are the key properties of sodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one?
sodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one has a molecular weight of 221.23 g/mol, XLogP of -3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethanolate;2-(hydroxymethyl)-3,5-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 161134871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).