3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile

C19H15Cl2N5 — CID 156552734

IUPAC3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)cc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1
InChIInChI=1S/C19H15Cl2N5/c20-14-8-13(11-22)9-15(10-14)25-4-6-26(7-5-25)18-12-23-24-19-16(18)2-1-3-17(19)21/h1-3,8-10,12H,4-7H2
InChIKeyKIKYJVWMYOQDMG-UHFFFAOYSA-N
MW384.27 g/mol
LogP4.13
Rot. Bonds2

About 3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile

3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile (PubChem CID 156552734) has the molecular formula C19H15Cl2N5 and a molecular weight of 384.27 g/mol. Its IUPAC name is 3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile
PubChem CID156552734
Molecular FormulaC19H15Cl2N5
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile
SMILESN#Cc1cc(Cl)cc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1
InChIInChI=1S/C19H15Cl2N5/c20-14-8-13(11-22)9-15(10-14)25-4-6-26(7-5-25)18-12-23-24-19-16(18)2-1-3-17(19)21/h1-3,8-10,12H,4-7H2
InChIKeyKIKYJVWMYOQDMG-UHFFFAOYSA-N
XLogP4.13
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile (CID 156552734) is 3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile is N#Cc1cc(Cl)cc(N2CCN(c3cnnc4c(Cl)cccc34)CC2)c1.
What is the InChIKey of 3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile?
The InChIKey is KIKYJVWMYOQDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5/c20-14-8-13(11-22)9-15(10-14)25-4-6-26(7-5-25)18-12-23-24-19-16(18)2-1-3-17(19)21/h1-3,8-10,12H,4-7H2.
What are the key properties of 3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile?
3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile has a molecular weight of 384.27 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(8-chlorocinnolin-4-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 156552734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).