2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane

C14H20ClN3 — CID 156712040

IUPAC2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane
SMILESCC.CC1CNCCN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H14ClN3.C2H6/c1-9-8-15-4-5-16(9)11-3-2-10(7-14)12(13)6-11;1-2/h2-3,6,9,15H,4-5,8H2,1H3;1-2H3
InChIKeyLTCPWMKGKAKJQA-UHFFFAOYSA-N
MW265.79 g/mol
LogP3.04
Rot. Bonds1

About 2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane

2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane (PubChem CID 156712040) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is 2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane.

Molecular Properties

Compound Name2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane
PubChem CID156712040
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane
SMILESCC.CC1CNCCN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H14ClN3.C2H6/c1-9-8-15-4-5-16(9)11-3-2-10(7-14)12(13)6-11;1-2/h2-3,6,9,15H,4-5,8H2,1H3;1-2H3
InChIKeyLTCPWMKGKAKJQA-UHFFFAOYSA-N
XLogP3.04
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 53.04
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-methylpiperazin-1-yl)benzonitrile;ethane?
The IUPAC name of 2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane (CID 156712040) is 2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane.
What is the SMILES notation for 2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane?
The canonical SMILES for 2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane is CC.CC1CNCCN1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane?
The InChIKey is LTCPWMKGKAKJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3.C2H6/c1-9-8-15-4-5-16(9)11-3-2-10(7-14)12(13)6-11;1-2/h2-3,6,9,15H,4-5,8H2,1H3;1-2H3.
What are the key properties of 2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane?
2-chloro-4-(2-methylpiperazin-1-yl)benzonitrile;ethane has a molecular weight of 265.79 g/mol, XLogP of 3.04, 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-methylpiperazin-1-yl)benzonitrile;ethane is sourced from PubChem (CID 156712040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).