2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile

C13H14ClN3O — CID 63607098

IUPAC2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCC1(C)C(=O)NCCN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H14ClN3O/c1-13(2)12(18)16-5-6-17(13)10-4-3-9(8-15)11(14)7-10/h3-4,7H,5-6H2,1-2H3,(H,16,18)
InChIKeyUPNRQYXVOULUAJ-UHFFFAOYSA-N
MW263.73 g/mol
LogP1.93
Rot. Bonds1

About 2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile

2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile (PubChem CID 63607098) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile
PubChem CID63607098
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile
SMILESCC1(C)C(=O)NCCN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H14ClN3O/c1-13(2)12(18)16-5-6-17(13)10-4-3-9(8-15)11(14)7-10/h3-4,7H,5-6H2,1-2H3,(H,16,18)
InChIKeyUPNRQYXVOULUAJ-UHFFFAOYSA-N
XLogP1.93
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile (CID 63607098) is 2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile is CC1(C)C(=O)NCCN1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile?
The InChIKey is UPNRQYXVOULUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-13(2)12(18)16-5-6-17(13)10-4-3-9(8-15)11(14)7-10/h3-4,7H,5-6H2,1-2H3,(H,16,18).
What are the key properties of 2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile?
2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile has a molecular weight of 263.73 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)benzonitrile is sourced from PubChem (CID 63607098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).