3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one

C8H11NO4 — CID 170817382

IUPAC3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1C(O)C(O)CO
InChIInChI=1S/C8H11NO4/c10-4-7(12)8(13)5-3-9-2-1-6(5)11/h1-3,7-8,10,12-13H,4H2,(H,9,11)
InChIKeyMDLGIQYVXUMYPZ-UHFFFAOYSA-N
MW185.18 g/mol
LogP-1.24
Rot. Bonds3

About 3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one

3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one (PubChem CID 170817382) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one
PubChem CID170817382
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1C(O)C(O)CO
InChIInChI=1S/C8H11NO4/c10-4-7(12)8(13)5-3-9-2-1-6(5)11/h1-3,7-8,10,12-13H,4H2,(H,9,11)
InChIKeyMDLGIQYVXUMYPZ-UHFFFAOYSA-N
XLogP-1.24
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one?
The IUPAC name of 3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one (CID 170817382) is 3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one.
What is the SMILES notation for 3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one?
The canonical SMILES for 3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one is O=c1cc[nH]cc1C(O)C(O)CO.
What is the InChIKey of 3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one?
The InChIKey is MDLGIQYVXUMYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c10-4-7(12)8(13)5-3-9-2-1-6(5)11/h1-3,7-8,10,12-13H,4H2,(H,9,11).
What are the key properties of 3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one?
3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one has a molecular weight of 185.18 g/mol, XLogP of -1.24, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3-trihydroxypropyl)-1H-pyridin-4-one is sourced from PubChem (CID 170817382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).