3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile

C15H19N3O — CID 117023912

IUPAC3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCC1(C)CN(c2cccc(C#N)c2)C(C)(C)C(=O)N1
InChIInChI=1S/C15H19N3O/c1-14(2)10-18(15(3,4)13(19)17-14)12-7-5-6-11(8-12)9-16/h5-8H,10H2,1-4H3,(H,17,19)
InChIKeyAYJXORMJPYTPQA-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.05
Rot. Bonds1

About 3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile

3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile (PubChem CID 117023912) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile
PubChem CID117023912
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCC1(C)CN(c2cccc(C#N)c2)C(C)(C)C(=O)N1
InChIInChI=1S/C15H19N3O/c1-14(2)10-18(15(3,4)13(19)17-14)12-7-5-6-11(8-12)9-16/h5-8H,10H2,1-4H3,(H,17,19)
InChIKeyAYJXORMJPYTPQA-UHFFFAOYSA-N
XLogP2.05
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile?
The IUPAC name of 3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile (CID 117023912) is 3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile.
What is the SMILES notation for 3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile?
The canonical SMILES for 3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile is CC1(C)CN(c2cccc(C#N)c2)C(C)(C)C(=O)N1.
What is the InChIKey of 3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile?
The InChIKey is AYJXORMJPYTPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-14(2)10-18(15(3,4)13(19)17-14)12-7-5-6-11(8-12)9-16/h5-8H,10H2,1-4H3,(H,17,19).
What are the key properties of 3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile?
3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile has a molecular weight of 257.34 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile is sourced from PubChem (CID 117023912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).