5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile

C13H16ClN3 — CID 63620950

IUPAC5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile
SMILESCC1CN(c2ccc(Cl)cc2C#N)CCN1C
InChIInChI=1S/C13H16ClN3/c1-10-9-17(6-5-16(10)2)13-4-3-12(14)7-11(13)8-15/h3-4,7,10H,5-6,9H2,1-2H3
InChIKeyCPRZJQQGSIDJPW-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.35
Rot. Bonds1

About 5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile

5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile (PubChem CID 63620950) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile
PubChem CID63620950
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile
SMILESCC1CN(c2ccc(Cl)cc2C#N)CCN1C
InChIInChI=1S/C13H16ClN3/c1-10-9-17(6-5-16(10)2)13-4-3-12(14)7-11(13)8-15/h3-4,7,10H,5-6,9H2,1-2H3
InChIKeyCPRZJQQGSIDJPW-UHFFFAOYSA-N
XLogP2.35
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile?
The IUPAC name of 5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile (CID 63620950) is 5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile is CC1CN(c2ccc(Cl)cc2C#N)CCN1C.
What is the InChIKey of 5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile?
The InChIKey is CPRZJQQGSIDJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-10-9-17(6-5-16(10)2)13-4-3-12(14)7-11(13)8-15/h3-4,7,10H,5-6,9H2,1-2H3.
What are the key properties of 5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile?
5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile has a molecular weight of 249.74 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,4-dimethylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 63620950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).