1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone

C9H11NO3 — CID 90678912

IUPAC1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone
SMILESCC(=O)c1c(CO)cnc(C)c1O
InChIInChI=1S/C9H11NO3/c1-5-9(13)8(6(2)12)7(4-11)3-10-5/h3,11,13H,4H2,1-2H3
InChIKeyVGFFBLUEPZVYIV-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.79
Rot. Bonds2

About 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone

1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone (PubChem CID 90678912) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone
PubChem CID90678912
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone
SMILESCC(=O)c1c(CO)cnc(C)c1O
InChIInChI=1S/C9H11NO3/c1-5-9(13)8(6(2)12)7(4-11)3-10-5/h3,11,13H,4H2,1-2H3
InChIKeyVGFFBLUEPZVYIV-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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Related Compounds

(4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 24977562
1-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethanone
CID 23342911
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;ethanol
CID 68776255
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
CID 175280730
[(E)-[4-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbonyl]phenyl]methylideneamino]thiourea
CID 15817925
2,3-dihydroxy-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoic acid
CID 170825381
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-2-methylpropanamide;3-methylbutan-2-one
CID 158855996
ethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate
CID 171249044
4-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1-sulfanylbutan-2-one
CID 58139381
5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol
CID 57165678
4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methoxymethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171380537
ethyl 3-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]propanoate
CID 71252994

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone?
The IUPAC name of 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone (CID 90678912) is 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone?
The canonical SMILES for 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone is CC(=O)c1c(CO)cnc(C)c1O.
What is the InChIKey of 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone?
The InChIKey is VGFFBLUEPZVYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-5-9(13)8(6(2)12)7(4-11)3-10-5/h3,11,13H,4H2,1-2H3.
What are the key properties of 1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone?
1-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-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-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]ethanone is sourced from PubChem (CID 90678912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).