3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile

C9H15N3O2 — CID 43592136

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C9H15N3O2/c10-2-1-9(14)12-5-3-11(4-6-12)7-8-13/h13H,1,3-8H2
InChIKeyAODPMINRVKXUEM-UHFFFAOYSA-N
MW197.24 g/mol
LogP-0.96
Rot. Bonds3

About 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile

3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 43592136) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile
PubChem CID43592136
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C9H15N3O2/c10-2-1-9(14)12-5-3-11(4-6-12)7-8-13/h13H,1,3-8H2
InChIKeyAODPMINRVKXUEM-UHFFFAOYSA-N
XLogP-0.96
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile (CID 43592136) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCN(CCO)CC1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is AODPMINRVKXUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c10-2-1-9(14)12-5-3-11(4-6-12)7-8-13/h13H,1,3-8H2.
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile?
3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 197.24 g/mol, XLogP of -0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 43592136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).