4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile

C15H18N2O — CID 124606731

IUPAC4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@H]3CCC[C@@H](C2)C3O)cc1
InChIInChI=1S/C15H18N2O/c16-8-11-4-6-14(7-5-11)17-9-12-2-1-3-13(10-17)15(12)18/h4-7,12-13,15,18H,1-3,9-10H2/t12-,13+,15?
InChIKeyYVFQBDDQGIQZJP-NNQSOWQGSA-N
MW242.32 g/mol
LogP2.16
Rot. Bonds1

About 4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile

4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile (PubChem CID 124606731) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile
PubChem CID124606731
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile
SMILESN#Cc1ccc(N2C[C@H]3CCC[C@@H](C2)C3O)cc1
InChIInChI=1S/C15H18N2O/c16-8-11-4-6-14(7-5-11)17-9-12-2-1-3-13(10-17)15(12)18/h4-7,12-13,15,18H,1-3,9-10H2/t12-,13+,15?
InChIKeyYVFQBDDQGIQZJP-NNQSOWQGSA-N
XLogP2.16
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile?
The IUPAC name of 4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile (CID 124606731) is 4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile.
What is the SMILES notation for 4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile?
The canonical SMILES for 4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile is N#Cc1ccc(N2C[C@H]3CCC[C@@H](C2)C3O)cc1.
What is the InChIKey of 4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile?
The InChIKey is YVFQBDDQGIQZJP-NNQSOWQGSA-N. The full InChI is InChI=1S/C15H18N2O/c16-8-11-4-6-14(7-5-11)17-9-12-2-1-3-13(10-17)15(12)18/h4-7,12-13,15,18H,1-3,9-10H2/t12-,13+,15?.
What are the key properties of 4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile?
4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile has a molecular weight of 242.32 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile is sourced from PubChem (CID 124606731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).