3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile

C13H13N3O3 — CID 82346786

IUPAC3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile
SMILESN#CCCN1C(=O)CN(c2ccc(O)cc2)CC1=O
InChIInChI=1S/C13H13N3O3/c14-6-1-7-16-12(18)8-15(9-13(16)19)10-2-4-11(17)5-3-10/h2-5,17H,1,7-9H2
InChIKeyYYUIEKIQTRSNCW-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.48
Rot. Bonds3

About 3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile

3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile (PubChem CID 82346786) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile
PubChem CID82346786
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile
SMILESN#CCCN1C(=O)CN(c2ccc(O)cc2)CC1=O
InChIInChI=1S/C13H13N3O3/c14-6-1-7-16-12(18)8-15(9-13(16)19)10-2-4-11(17)5-3-10/h2-5,17H,1,7-9H2
InChIKeyYYUIEKIQTRSNCW-UHFFFAOYSA-N
XLogP0.48
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile (CID 82346786) is 3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile is N#CCCN1C(=O)CN(c2ccc(O)cc2)CC1=O.
What is the InChIKey of 3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile?
The InChIKey is YYUIEKIQTRSNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-6-1-7-16-12(18)8-15(9-13(16)19)10-2-4-11(17)5-3-10/h2-5,17H,1,7-9H2.
What are the key properties of 3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile?
3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile has a molecular weight of 259.26 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile is sourced from PubChem (CID 82346786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).