2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile

C15H17NO2 — CID 21187700

IUPAC2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile
SMILESN#Cc1ccccc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H17NO2/c16-11-13-3-1-2-4-14(13)12-5-7-15(8-6-12)17-9-10-18-15/h1-4,12H,5-10H2
InChIKeyKNQGAHAWURHMFF-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.96
Rot. Bonds1

About 2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile

2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile (PubChem CID 21187700) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile
PubChem CID21187700
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile
SMILESN#Cc1ccccc1C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H17NO2/c16-11-13-3-1-2-4-14(13)12-5-7-15(8-6-12)17-9-10-18-15/h1-4,12H,5-10H2
InChIKeyKNQGAHAWURHMFF-UHFFFAOYSA-N
XLogP2.96
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile (CID 21187700) is 2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile is N#Cc1ccccc1C1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile?
The InChIKey is KNQGAHAWURHMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c16-11-13-3-1-2-4-14(13)12-5-7-15(8-6-12)17-9-10-18-15/h1-4,12H,5-10H2.
What are the key properties of 2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile?
2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile has a molecular weight of 243.31 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]decan-8-yl)benzonitrile is sourced from PubChem (CID 21187700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).