2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile

C15H18N2O2 — CID 171960760

IUPAC2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CC1(O)CC2COCC(C1)N2
InChIInChI=1S/C15H18N2O2/c16-8-12-4-2-1-3-11(12)5-15(18)6-13-9-19-10-14(7-15)17-13/h1-4,13-14,17-18H,5-7,9-10H2
InChIKeyFTVVTPGVPHVMNB-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.98
Rot. Bonds2

About 2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile

2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile (PubChem CID 171960760) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile
PubChem CID171960760
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CC1(O)CC2COCC(C1)N2
InChIInChI=1S/C15H18N2O2/c16-8-12-4-2-1-3-11(12)5-15(18)6-13-9-19-10-14(7-15)17-13/h1-4,13-14,17-18H,5-7,9-10H2
InChIKeyFTVVTPGVPHVMNB-UHFFFAOYSA-N
XLogP0.98
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile?
The IUPAC name of 2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile (CID 171960760) is 2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile is N#Cc1ccccc1CC1(O)CC2COCC(C1)N2.
What is the InChIKey of 2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile?
The InChIKey is FTVVTPGVPHVMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-8-12-4-2-1-3-11(12)5-15(18)6-13-9-19-10-14(7-15)17-13/h1-4,13-14,17-18H,5-7,9-10H2.
What are the key properties of 2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile?
2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]benzonitrile is sourced from PubChem (CID 171960760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).