2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one

C13H13NO3 — CID 2801564

IUPAC2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one
SMILESO=c1cc(CO)[nH]cc1OCc1ccccc1
InChIInChI=1S/C13H13NO3/c15-8-11-6-12(16)13(7-14-11)17-9-10-4-2-1-3-5-10/h1-7,15H,8-9H2,(H,14,16)
InChIKeyIWJLZADTSIIYBX-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.45
Rot. Bonds4

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

2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one (PubChem CID 2801564) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one
PubChem CID2801564
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one
SMILESO=c1cc(CO)[nH]cc1OCc1ccccc1
InChIInChI=1S/C13H13NO3/c15-8-11-6-12(16)13(7-14-11)17-9-10-4-2-1-3-5-10/h1-7,15H,8-9H2,(H,14,16)
InChIKeyIWJLZADTSIIYBX-UHFFFAOYSA-N
XLogP1.45
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 2726416
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CID 14956281
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CID 14956282
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CID 14306388
CID 14306388
CID 18997168
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CID 16853659
CID 16853659
CID 16853898
CID 16853898
CID 16853900
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CID 42476299
CID 42476299
CID 15666452
CID 15666452
CID 16853913
CID 16853913

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one?
The IUPAC name of 2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one (CID 2801564) is 2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one?
The canonical SMILES for 2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one is O=c1cc(CO)[nH]cc1OCc1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one?
The InChIKey is IWJLZADTSIIYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-8-11-6-12(16)13(7-14-11)17-9-10-4-2-1-3-5-10/h1-7,15H,8-9H2,(H,14,16).
What are the key properties of 2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one?
2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one has a molecular weight of 231.25 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-phenylmethoxy-1H-pyridin-4-one is sourced from PubChem (CID 2801564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).