2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile

C13H16ClN3 — CID 65462011

IUPAC2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile
SMILESCC1(C)CNCCN1c1cccc(Cl)c1C#N
InChIInChI=1S/C13H16ClN3/c1-13(2)9-16-6-7-17(13)12-5-3-4-11(14)10(12)8-15/h3-5,16H,6-7,9H2,1-2H3
InChIKeyQENSPHVHZKOOPS-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.40
Rot. Bonds1

About 2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile

2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile (PubChem CID 65462011) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile
PubChem CID65462011
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile
SMILESCC1(C)CNCCN1c1cccc(Cl)c1C#N
InChIInChI=1S/C13H16ClN3/c1-13(2)9-16-6-7-17(13)12-5-3-4-11(14)10(12)8-15/h3-5,16H,6-7,9H2,1-2H3
InChIKeyQENSPHVHZKOOPS-UHFFFAOYSA-N
XLogP2.40
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile (CID 65462011) is 2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile is CC1(C)CNCCN1c1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile?
The InChIKey is QENSPHVHZKOOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-13(2)9-16-6-7-17(13)12-5-3-4-11(14)10(12)8-15/h3-5,16H,6-7,9H2,1-2H3.
What are the key properties of 2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile?
2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile has a molecular weight of 249.74 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 65462011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).