2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile

C16H20N2O2 — CID 70712113

IUPAC2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C16H20N2O2/c17-10-12-3-1-2-4-13(12)11-18-7-5-16(6-8-18)14(19)9-15(16)20/h1-4,14-15,19-20H,5-9,11H2/t14-,15+
InChIKeyXPRMJQBQFBQQJW-GASCZTMLSA-N
MW272.35 g/mol
LogP1.27
Rot. Bonds2

About 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile

2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile (PubChem CID 70712113) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile
PubChem CID70712113
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C16H20N2O2/c17-10-12-3-1-2-4-13(12)11-18-7-5-16(6-8-18)14(19)9-15(16)20/h1-4,14-15,19-20H,5-9,11H2/t14-,15+
InChIKeyXPRMJQBQFBQQJW-GASCZTMLSA-N
XLogP1.27
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]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-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile (CID 70712113) is 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCC2(CC1)[C@H](O)C[C@@H]2O.
What is the InChIKey of 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile?
The InChIKey is XPRMJQBQFBQQJW-GASCZTMLSA-N. The full InChI is InChI=1S/C16H20N2O2/c17-10-12-3-1-2-4-13(12)11-18-7-5-16(6-8-18)14(19)9-15(16)20/h1-4,14-15,19-20H,5-9,11H2/t14-,15+.
What are the key properties of 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile?
2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile has a molecular weight of 272.35 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]methyl]benzonitrile is sourced from PubChem (CID 70712113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).