8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile

C16H19NO2 — CID 54380125

IUPAC8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(Cc2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H19NO2/c17-13-15(12-14-4-2-1-3-5-14)6-8-16(9-7-15)18-10-11-19-16/h1-5H,6-12H2
InChIKeyUZHVNAFEWKBUOW-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.06
Rot. Bonds2

About 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile

8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile (PubChem CID 54380125) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile
PubChem CID54380125
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile
SMILESN#CC1(Cc2ccccc2)CCC2(CC1)OCCO2
InChIInChI=1S/C16H19NO2/c17-13-15(12-14-4-2-1-3-5-14)6-8-16(9-7-15)18-10-11-19-16/h1-5H,6-12H2
InChIKeyUZHVNAFEWKBUOW-UHFFFAOYSA-N
XLogP3.06
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile (CID 54380125) is 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile is N#CC1(Cc2ccccc2)CCC2(CC1)OCCO2.
What is the InChIKey of 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
The InChIKey is UZHVNAFEWKBUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c17-13-15(12-14-4-2-1-3-5-14)6-8-16(9-7-15)18-10-11-19-16/h1-5H,6-12H2.
What are the key properties of 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile?
8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile has a molecular weight of 257.33 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 54380125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).