2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one

C9H13NO4 — CID 82063902

IUPAC2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one
SMILESO=c1cc(CO)[nH]cc1OCCCO
InChIInChI=1S/C9H13NO4/c11-2-1-3-14-9-5-10-7(6-12)4-8(9)13/h4-5,11-12H,1-3,6H2,(H,10,13)
InChIKeyCWJYXPAKFYEYNK-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.37
Rot. Bonds5

About 2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one

2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one (PubChem CID 82063902) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one
PubChem CID82063902
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one
SMILESO=c1cc(CO)[nH]cc1OCCCO
InChIInChI=1S/C9H13NO4/c11-2-1-3-14-9-5-10-7(6-12)4-8(9)13/h4-5,11-12H,1-3,6H2,(H,10,13)
InChIKeyCWJYXPAKFYEYNK-UHFFFAOYSA-N
XLogP-0.37
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-5-[2-(3-methylphenoxy)ethoxy]-1H-pyridin-4-one
CID 82063884
5-[(4-tert-butylphenyl)methoxy]-2-(hydroxymethyl)-1H-pyridin-4-one
CID 82063876
2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one
CID 82063817
N-cyclopentyl-2-[[6-(hydroxymethyl)-4-oxo-1H-pyridin-3-yl]oxy]acetamide
CID 82063866
2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one
CID 19019338
5-fluoro-2-(hydroxymethyl)-1H-pyridin-4-one
CID 130781626
2-(chloromethyl)-5-(2-phenylethoxy)-1H-pyridin-4-one
CID 82063819
2-(azidomethyl)-5-propoxy-1H-pyridin-4-one
CID 42625825
2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one
CID 82063828
butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123491
2-[2-(2-aminoethoxy)ethoxymethyl]-5-propoxy-1H-pyridin-4-one
CID 82352831
propyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123498

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one (CID 82063902) is 2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one is O=c1cc(CO)[nH]cc1OCCCO.
What is the InChIKey of 2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one?
The InChIKey is CWJYXPAKFYEYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-2-1-3-14-9-5-10-7(6-12)4-8(9)13/h4-5,11-12H,1-3,6H2,(H,10,13).
What are the key properties of 2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one?
2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one has a molecular weight of 199.21 g/mol, XLogP of -0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one is sourced from PubChem (CID 82063902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).