3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one

C8H11NO4 — CID 23378021

IUPAC3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one
SMILESCn1c(CO)cc(=O)c(O)c1CO
InChIInChI=1S/C8H11NO4/c1-9-5(3-10)2-7(12)8(13)6(9)4-11/h2,10-11,13H,3-4H2,1H3
InChIKeyKVDJCLWVFVHMKH-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.92
Rot. Bonds2

About 3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one

3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one (PubChem CID 23378021) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one.

Molecular Properties

Compound Name3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one
PubChem CID23378021
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one
SMILESCn1c(CO)cc(=O)c(O)c1CO
InChIInChI=1S/C8H11NO4/c1-9-5(3-10)2-7(12)8(13)6(9)4-11/h2,10-11,13H,3-4H2,1H3
InChIKeyKVDJCLWVFVHMKH-UHFFFAOYSA-N
XLogP-0.92
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one?
The IUPAC name of 3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one (CID 23378021) is 3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one.
What is the SMILES notation for 3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one?
The canonical SMILES for 3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one is Cn1c(CO)cc(=O)c(O)c1CO.
What is the InChIKey of 3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one?
The InChIKey is KVDJCLWVFVHMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-9-5(3-10)2-7(12)8(13)6(9)4-11/h2,10-11,13H,3-4H2,1H3.
What are the key properties of 3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one?
3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one has a molecular weight of 185.18 g/mol, XLogP of -0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,6-bis(hydroxymethyl)-1-methylpyridin-4-one is sourced from PubChem (CID 23378021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).