2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile

C17H22N2O2 — CID 110196166

IUPAC2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC2(CC1)CC(O)CCO2
InChIInChI=1S/C17H22N2O2/c18-12-14-3-1-2-4-15(14)13-19-8-6-17(7-9-19)11-16(20)5-10-21-17/h1-4,16,20H,5-11,13H2
InChIKeyWRMCDLVADVPXDP-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.06
Rot. Bonds2

About 2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile

2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile (PubChem CID 110196166) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile
PubChem CID110196166
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCC2(CC1)CC(O)CCO2
InChIInChI=1S/C17H22N2O2/c18-12-14-3-1-2-4-15(14)13-19-8-6-17(7-9-19)11-16(20)5-10-21-17/h1-4,16,20H,5-11,13H2
InChIKeyWRMCDLVADVPXDP-UHFFFAOYSA-N
XLogP2.06
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile?
The IUPAC name of 2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile (CID 110196166) is 2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile is N#Cc1ccccc1CN1CCC2(CC1)CC(O)CCO2.
What is the InChIKey of 2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile?
The InChIKey is WRMCDLVADVPXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c18-12-14-3-1-2-4-15(14)13-19-8-6-17(7-9-19)11-16(20)5-10-21-17/h1-4,16,20H,5-11,13H2.
What are the key properties of 2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile?
2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile has a molecular weight of 286.37 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]benzonitrile is sourced from PubChem (CID 110196166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).