1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone

C9H11NO3 — CID 23342911

IUPAC1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone
SMILESCC(=O)c1cnc(C)c(O)c1CO
InChIInChI=1S/C9H11NO3/c1-5-9(13)8(4-11)7(3-10-5)6(2)12/h3,11,13H,4H2,1-2H3
InChIKeyDBOJNYCUGUAEBO-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.79
Rot. Bonds2

About 1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone

1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone (PubChem CID 23342911) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone
PubChem CID23342911
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone
SMILESCC(=O)c1cnc(C)c(O)c1CO
InChIInChI=1S/C9H11NO3/c1-5-9(13)8(4-11)7(3-10-5)6(2)12/h3,11,13H,4H2,1-2H3
InChIKeyDBOJNYCUGUAEBO-UHFFFAOYSA-N
XLogP0.79
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone (CID 23342911) is 1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone is CC(=O)c1cnc(C)c(O)c1CO.
What is the InChIKey of 1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone?
The InChIKey is DBOJNYCUGUAEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-5-9(13)8(4-11)7(3-10-5)6(2)12/h3,11,13H,4H2,1-2H3.
What are the key properties of 1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone?
1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone has a molecular weight of 181.19 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone is sourced from PubChem (CID 23342911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).