tris(3-hydroxy-1H-pyridin-4-one);trihydrate

C15H21N3O9 — CID 139211890

IUPACtris(3-hydroxy-1H-pyridin-4-one);trihydrate
SMILESO.O.O.O=c1cc[nH]cc1O.O=c1cc[nH]cc1O.O=c1cc[nH]cc1O
InChIInChI=1S/3C5H5NO2.3H2O/c3*7-4-1-2-6-3-5(4)8;;;/h3*1-3,8H,(H,6,7);3*1H2
InChIKeyYWKDLCLQVZDDNF-UHFFFAOYSA-N
MW387.35 g/mol
LogP-2.23
Rot. Bonds

About tris(3-hydroxy-1H-pyridin-4-one);trihydrate

tris(3-hydroxy-1H-pyridin-4-one);trihydrate (PubChem CID 139211890) has the molecular formula C15H21N3O9 and a molecular weight of 387.35 g/mol. Its IUPAC name is tris(3-hydroxy-1H-pyridin-4-one);trihydrate.

Molecular Properties

Compound Nametris(3-hydroxy-1H-pyridin-4-one);trihydrate
PubChem CID139211890
Molecular FormulaC15H21N3O9
Molecular Weight387.35 g/mol
Exact Mass387.13
IUPAC Nametris(3-hydroxy-1H-pyridin-4-one);trihydrate
SMILESO.O.O.O=c1cc[nH]cc1O.O=c1cc[nH]cc1O.O=c1cc[nH]cc1O
InChIInChI=1S/3C5H5NO2.3H2O/c3*7-4-1-2-6-3-5(4)8;;;/h3*1-3,8H,(H,6,7);3*1H2
InChIKeyYWKDLCLQVZDDNF-UHFFFAOYSA-N
XLogP-2.23
TPSA253.77 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 5-2.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tris(3-hydroxy-1H-pyridin-4-one);trihydrate?
The IUPAC name of tris(3-hydroxy-1H-pyridin-4-one);trihydrate (CID 139211890) is tris(3-hydroxy-1H-pyridin-4-one);trihydrate.
What is the SMILES notation for tris(3-hydroxy-1H-pyridin-4-one);trihydrate?
The canonical SMILES for tris(3-hydroxy-1H-pyridin-4-one);trihydrate is O.O.O.O=c1cc[nH]cc1O.O=c1cc[nH]cc1O.O=c1cc[nH]cc1O.
What is the InChIKey of tris(3-hydroxy-1H-pyridin-4-one);trihydrate?
The InChIKey is YWKDLCLQVZDDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H5NO2.3H2O/c3*7-4-1-2-6-3-5(4)8;;;/h3*1-3,8H,(H,6,7);3*1H2.
What are the key properties of tris(3-hydroxy-1H-pyridin-4-one);trihydrate?
tris(3-hydroxy-1H-pyridin-4-one);trihydrate has a molecular weight of 387.35 g/mol, XLogP of -2.23, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-hydroxy-1H-pyridin-4-one);trihydrate is sourced from PubChem (CID 139211890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).