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

C9H13NO4 — CID 171871810

IUPAC4-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one
SMILESO=c1cc(C(O)C(O)CCO)cc[nH]1
InChIInChI=1S/C9H13NO4/c11-4-2-7(12)9(14)6-1-3-10-8(13)5-6/h1,3,5,7,9,11-12,14H,2,4H2,(H,10,13)
InChIKeyJJMPYBBTZYYGLT-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.85
Rot. Bonds4

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

4-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one (PubChem CID 171871810) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 4-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one
PubChem CID171871810
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name4-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one
SMILESO=c1cc(C(O)C(O)CCO)cc[nH]1
InChIInChI=1S/C9H13NO4/c11-4-2-7(12)9(14)6-1-3-10-8(13)5-6/h1,3,5,7,9,11-12,14H,2,4H2,(H,10,13)
InChIKeyJJMPYBBTZYYGLT-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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Related Compounds

3-(trifluoromethyl)-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one
CID 171872994
2-Hydroxy-5-(1-hydroxyhexyl)pyridine
CID 21280493
acetic acid;4-(1-hydroxyheptyl)-1H-pyridin-2-one
CID 160600910
4-(1-hydroxyheptyl)-1H-pyridin-2-one
CID 160600911
5-(1-hydroxypropyl)-4-methyl-1H-pyridin-2-one
CID 102545710
5-[(1S)-1-hydroxypropyl]-4-methyl-1H-pyridin-2-one
CID 124502079
5-[(1R)-1-hydroxypropyl]-4-methyl-1H-pyridin-2-one
CID 124502080
3-amino-4-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one
CID 133639356
3-sulfanyl-4-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one
CID 133667237
3-amino-4-[(1R,2R)-1,2,3-trihydroxypropyl]-1H-pyridin-2-one
CID 133681908
4-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one
CID 170817384
3-methyl-5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one
CID 170817630

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one?
The IUPAC name of 4-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one (CID 171871810) is 4-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one.
What is the SMILES notation for 4-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one?
The canonical SMILES for 4-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one is O=c1cc(C(O)C(O)CCO)cc[nH]1.
What is the InChIKey of 4-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one?
The InChIKey is JJMPYBBTZYYGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-4-2-7(12)9(14)6-1-3-10-8(13)5-6/h1,3,5,7,9,11-12,14H,2,4H2,(H,10,13).
What are the key properties of 4-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one?
4-(1,2,4-trihydroxybutyl)-1H-pyridin-2-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 4-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one is sourced from PubChem (CID 171871810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).