4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile

C15H18N2O — CID 171957923

IUPAC4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1ccc(C2(O)CC3CCCC(C2)N3)cc1
InChIInChI=1S/C15H18N2O/c16-10-11-4-6-12(7-5-11)15(18)8-13-2-1-3-14(9-15)17-13/h4-7,13-14,17-18H,1-3,8-9H2
InChIKeyBXUCREGMYYQKGU-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.05
Rot. Bonds1

About 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile

4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile (PubChem CID 171957923) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
PubChem CID171957923
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESN#Cc1ccc(C2(O)CC3CCCC(C2)N3)cc1
InChIInChI=1S/C15H18N2O/c16-10-11-4-6-12(7-5-11)15(18)8-13-2-1-3-14(9-15)17-13/h4-7,13-14,17-18H,1-3,8-9H2
InChIKeyBXUCREGMYYQKGU-UHFFFAOYSA-N
XLogP2.05
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The IUPAC name of 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile (CID 171957923) is 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile.
What is the SMILES notation for 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The canonical SMILES for 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile is N#Cc1ccc(C2(O)CC3CCCC(C2)N3)cc1.
What is the InChIKey of 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The InChIKey is BXUCREGMYYQKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c16-10-11-4-6-12(7-5-11)15(18)8-13-2-1-3-14(9-15)17-13/h4-7,13-14,17-18H,1-3,8-9H2.
What are the key properties of 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile?
4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile has a molecular weight of 242.32 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile is sourced from PubChem (CID 171957923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).