3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile

C14H17ClN2O2 — CID 75422655

IUPAC3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCCC(OCCO)C1
InChIInChI=1S/C14H17ClN2O2/c15-13-5-1-3-11(9-16)14(13)17-6-2-4-12(10-17)19-8-7-18/h1,3,5,12,18H,2,4,6-8,10H2
InChIKeyAOTBKSYFEQWBLX-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.19
Rot. Bonds4

About 3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile

3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile (PubChem CID 75422655) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile
PubChem CID75422655
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCCC(OCCO)C1
InChIInChI=1S/C14H17ClN2O2/c15-13-5-1-3-11(9-16)14(13)17-6-2-4-12(10-17)19-8-7-18/h1,3,5,12,18H,2,4,6-8,10H2
InChIKeyAOTBKSYFEQWBLX-UHFFFAOYSA-N
XLogP2.19
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile (CID 75422655) is 3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile is N#Cc1cccc(Cl)c1N1CCCC(OCCO)C1.
What is the InChIKey of 3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile?
The InChIKey is AOTBKSYFEQWBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c15-13-5-1-3-11(9-16)14(13)17-6-2-4-12(10-17)19-8-7-18/h1,3,5,12,18H,2,4,6-8,10H2.
What are the key properties of 3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile?
3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile has a molecular weight of 280.75 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[3-(2-hydroxyethoxy)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 75422655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).