3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile

C16H20ClN3 — CID 71978082

IUPAC3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCC(N2CCCC2)CC1
InChIInChI=1S/C16H20ClN3/c17-15-5-3-4-13(12-18)16(15)20-10-6-14(7-11-20)19-8-1-2-9-19/h3-5,14H,1-2,6-11H2
InChIKeyZOFIGJICNFHXSG-UHFFFAOYSA-N
MW289.81 g/mol
LogP3.28
Rot. Bonds2

About 3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile

3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile (PubChem CID 71978082) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile
PubChem CID71978082
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCC(N2CCCC2)CC1
InChIInChI=1S/C16H20ClN3/c17-15-5-3-4-13(12-18)16(15)20-10-6-14(7-11-20)19-8-1-2-9-19/h3-5,14H,1-2,6-11H2
InChIKeyZOFIGJICNFHXSG-UHFFFAOYSA-N
XLogP3.28
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile?
The IUPAC name of 3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile (CID 71978082) is 3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile is N#Cc1cccc(Cl)c1N1CCC(N2CCCC2)CC1.
What is the InChIKey of 3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile?
The InChIKey is ZOFIGJICNFHXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c17-15-5-3-4-13(12-18)16(15)20-10-6-14(7-11-20)19-8-1-2-9-19/h3-5,14H,1-2,6-11H2.
What are the key properties of 3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile?
3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile has a molecular weight of 289.81 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 71978082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).