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

C12H13N3O — CID 64681400

IUPAC4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C12H13N3O/c1-14-6-7-15(9-12(14)16)11-4-2-10(8-13)3-5-11/h2-5H,6-7,9H2,1H3
InChIKeyWLVSOJGJGOXROI-UHFFFAOYSA-N
MW215.26 g/mol
LogP0.84
Rot. Bonds1

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

4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile (PubChem CID 64681400) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile
PubChem CID64681400
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C12H13N3O/c1-14-6-7-15(9-12(14)16)11-4-2-10(8-13)3-5-11/h2-5H,6-7,9H2,1H3
InChIKeyWLVSOJGJGOXROI-UHFFFAOYSA-N
XLogP0.84
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile?
The IUPAC name of 4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile (CID 64681400) is 4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile?
The canonical SMILES for 4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile is CN1CCN(c2ccc(C#N)cc2)CC1=O.
What is the InChIKey of 4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile?
The InChIKey is WLVSOJGJGOXROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c1-14-6-7-15(9-12(14)16)11-4-2-10(8-13)3-5-11/h2-5H,6-7,9H2,1H3.
What are the key properties of 4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile?
4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile has a molecular weight of 215.26 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile is sourced from PubChem (CID 64681400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).