3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile

C13H15N3O — CID 117013635

IUPAC3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCCN1CCN(c2cccc(C#N)c2)CC1=O
InChIInChI=1S/C13H15N3O/c1-2-15-6-7-16(10-13(15)17)12-5-3-4-11(8-12)9-14/h3-5,8H,2,6-7,10H2,1H3
InChIKeyKTBGIIDQIWMUQG-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.23
Rot. Bonds2

About 3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile

3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile (PubChem CID 117013635) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile
PubChem CID117013635
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCCN1CCN(c2cccc(C#N)c2)CC1=O
InChIInChI=1S/C13H15N3O/c1-2-15-6-7-16(10-13(15)17)12-5-3-4-11(8-12)9-14/h3-5,8H,2,6-7,10H2,1H3
InChIKeyKTBGIIDQIWMUQG-UHFFFAOYSA-N
XLogP1.23
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile?
The IUPAC name of 3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile (CID 117013635) is 3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile.
What is the SMILES notation for 3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile?
The canonical SMILES for 3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile is CCN1CCN(c2cccc(C#N)c2)CC1=O.
What is the InChIKey of 3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile?
The InChIKey is KTBGIIDQIWMUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-15-6-7-16(10-13(15)17)12-5-3-4-11(8-12)9-14/h3-5,8H,2,6-7,10H2,1H3.
What are the key properties of 3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile?
3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-3-oxopiperazin-1-yl)benzonitrile is sourced from PubChem (CID 117013635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).