2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile

C16H19ClN2O — CID 81103035

IUPAC2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H19ClN2O/c17-14-5-3-6-15(13(14)10-18)19-9-8-16(20)7-2-1-4-12(16)11-19/h3,5-6,12,20H,1-2,4,7-9,11H2
InChIKeyURWRJHQLDSNPFV-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.34
Rot. Bonds1

About 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile (PubChem CID 81103035) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile
PubChem CID81103035
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H19ClN2O/c17-14-5-3-6-15(13(14)10-18)19-9-8-16(20)7-2-1-4-12(16)11-19/h3,5-6,12,20H,1-2,4,7-9,11H2
InChIKeyURWRJHQLDSNPFV-UHFFFAOYSA-N
XLogP3.34
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile?
The IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile (CID 81103035) is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile.
What is the SMILES notation for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile?
The canonical SMILES for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile is N#Cc1c(Cl)cccc1N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile?
The InChIKey is URWRJHQLDSNPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c17-14-5-3-6-15(13(14)10-18)19-9-8-16(20)7-2-1-4-12(16)11-19/h3,5-6,12,20H,1-2,4,7-9,11H2.
What are the key properties of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile?
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile has a molecular weight of 290.79 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile is sourced from PubChem (CID 81103035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).