4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one

C10H15NO4 — CID 171872091

IUPAC4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one
SMILESCc1cc(=O)[nH]cc1C(O)C(O)CCO
InChIInChI=1S/C10H15NO4/c1-6-4-9(14)11-5-7(6)10(15)8(13)2-3-12/h4-5,8,10,12-13,15H,2-3H2,1H3,(H,11,14)
InChIKeyMJLSMSWWEJEZMV-UHFFFAOYSA-N
MW213.23 g/mol
LogP-0.54
Rot. Bonds4

About 4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one

4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one (PubChem CID 171872091) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one
PubChem CID171872091
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one
SMILESCc1cc(=O)[nH]cc1C(O)C(O)CCO
InChIInChI=1S/C10H15NO4/c1-6-4-9(14)11-5-7(6)10(15)8(13)2-3-12/h4-5,8,10,12-13,15H,2-3H2,1H3,(H,11,14)
InChIKeyMJLSMSWWEJEZMV-UHFFFAOYSA-N
XLogP-0.54
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-pyridin-2-one
CID 118005308
4-fluoro-5-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-pyridin-2-one
CID 123535134
4-fluoro-5-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-pyridin-2-one
CID 144823813
3-(trifluoromethyl)-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one
CID 171872994
2-Hydroxy-5-(1-hydroxyhexyl)pyridine
CID 21280493
5-[(2S,3S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-pyridin-2-one
CID 122543105
5-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-pyridin-2-one
CID 123656318
5-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-pyridin-2-one
CID 144823510
acetic acid;4-(1-hydroxyheptyl)-1H-pyridin-2-one
CID 160600910
4-(1-hydroxyheptyl)-1H-pyridin-2-one
CID 160600911
5-(1-hydroxyheptyl)-1H-pyridin-2-one
CID 160732859
4-(hydroxymethyl)-5-(3-hydroxy-1-sulfanylbutyl)-1H-pyridin-2-one
CID 177734045

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one?
The IUPAC name of 4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one (CID 171872091) is 4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one?
The canonical SMILES for 4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one is Cc1cc(=O)[nH]cc1C(O)C(O)CCO.
What is the InChIKey of 4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one?
The InChIKey is MJLSMSWWEJEZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-6-4-9(14)11-5-7(6)10(15)8(13)2-3-12/h4-5,8,10,12-13,15H,2-3H2,1H3,(H,11,14).
What are the key properties of 4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one?
4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one has a molecular weight of 213.23 g/mol, XLogP of -0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one is sourced from PubChem (CID 171872091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).