2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one

C8H11NO3 — CID 15432373

IUPAC2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CO)c(CO)c1=O
InChIInChI=1S/C8H11NO3/c1-5-2-9-7(4-11)6(3-10)8(5)12/h2,10-11H,3-4H2,1H3,(H,9,12)
InChIKeyRRODXPKEYIIETA-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.33
Rot. Bonds2

About 2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one

2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one (PubChem CID 15432373) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one
PubChem CID15432373
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CO)c(CO)c1=O
InChIInChI=1S/C8H11NO3/c1-5-2-9-7(4-11)6(3-10)8(5)12/h2,10-11H,3-4H2,1H3,(H,9,12)
InChIKeyRRODXPKEYIIETA-UHFFFAOYSA-N
XLogP-0.33
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one?
The IUPAC name of 2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one (CID 15432373) is 2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one.
What is the SMILES notation for 2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one?
The canonical SMILES for 2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one is Cc1c[nH]c(CO)c(CO)c1=O.
What is the InChIKey of 2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one?
The InChIKey is RRODXPKEYIIETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5-2-9-7(4-11)6(3-10)8(5)12/h2,10-11H,3-4H2,1H3,(H,9,12).
What are the key properties of 2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one?
2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one has a molecular weight of 169.18 g/mol, XLogP of -0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(hydroxymethyl)-5-methyl-1H-pyridin-4-one is sourced from PubChem (CID 15432373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).