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

C9H13NO4 — CID 171871808

IUPAC3-(1,2,4-trihydroxybutyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1C(O)C(O)CCO
InChIInChI=1S/C9H13NO4/c11-4-2-8(13)9(14)6-5-10-3-1-7(6)12/h1,3,5,8-9,11,13-14H,2,4H2,(H,10,12)
InChIKeyHXYGKIQBMVMXMR-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.85
Rot. Bonds4

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

3-(1,2,4-trihydroxybutyl)-1H-pyridin-4-one (PubChem CID 171871808) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(1,2,4-trihydroxybutyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(1,2,4-trihydroxybutyl)-1H-pyridin-4-one
PubChem CID171871808
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-(1,2,4-trihydroxybutyl)-1H-pyridin-4-one
SMILESO=c1cc[nH]cc1C(O)C(O)CCO
InChIInChI=1S/C9H13NO4/c11-4-2-8(13)9(14)6-5-10-3-1-7(6)12/h1,3,5,8-9,11,13-14H,2,4H2,(H,10,12)
InChIKeyHXYGKIQBMVMXMR-UHFFFAOYSA-N
XLogP-0.85
TPSA93.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-trihydroxybutyl)-1H-pyridin-4-one?
The IUPAC name of 3-(1,2,4-trihydroxybutyl)-1H-pyridin-4-one (CID 171871808) is 3-(1,2,4-trihydroxybutyl)-1H-pyridin-4-one.
What is the SMILES notation for 3-(1,2,4-trihydroxybutyl)-1H-pyridin-4-one?
The canonical SMILES for 3-(1,2,4-trihydroxybutyl)-1H-pyridin-4-one is O=c1cc[nH]cc1C(O)C(O)CCO.
What is the InChIKey of 3-(1,2,4-trihydroxybutyl)-1H-pyridin-4-one?
The InChIKey is HXYGKIQBMVMXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-4-2-8(13)9(14)6-5-10-3-1-7(6)12/h1,3,5,8-9,11,13-14H,2,4H2,(H,10,12).
What are the key properties of 3-(1,2,4-trihydroxybutyl)-1H-pyridin-4-one?
3-(1,2,4-trihydroxybutyl)-1H-pyridin-4-one has a molecular weight of 199.21 g/mol, XLogP of -0.85, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-trihydroxybutyl)-1H-pyridin-4-one is sourced from PubChem (CID 171871808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).