3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile

C11H17NO2 — CID 5240364

IUPAC3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile
SMILESN#CCCC1CCCCC12OCCO2
InChIInChI=1S/C11H17NO2/c12-7-3-5-10-4-1-2-6-11(10)13-8-9-14-11/h10H,1-6,8-9H2
InChIKeyKRKUUPNQMFOLNQ-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.22
Rot. Bonds2

About 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile

3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile (PubChem CID 5240364) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile
PubChem CID5240364
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile
SMILESN#CCCC1CCCCC12OCCO2
InChIInChI=1S/C11H17NO2/c12-7-3-5-10-4-1-2-6-11(10)13-8-9-14-11/h10H,1-6,8-9H2
InChIKeyKRKUUPNQMFOLNQ-UHFFFAOYSA-N
XLogP2.22
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile (CID 5240364) is 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile is N#CCCC1CCCCC12OCCO2.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile?
The InChIKey is KRKUUPNQMFOLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c12-7-3-5-10-4-1-2-6-11(10)13-8-9-14-11/h10H,1-6,8-9H2.
What are the key properties of 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile?
3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile has a molecular weight of 195.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile is sourced from PubChem (CID 5240364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).