3-(1,4-dioxaspiro[4.5]decan-6-yl)-2-phenylpropanenitrile

C17H21NO2 — CID 134881642

IUPAC3-(1,4-dioxaspiro[4.5]decan-6-yl)-2-phenylpropanenitrile
SMILESN#CC(CC1CCCCC12OCCO2)c1ccccc1
InChIInChI=1S/C17H21NO2/c18-13-15(14-6-2-1-3-7-14)12-16-8-4-5-9-17(16)19-10-11-20-17/h1-3,6-7,15-16H,4-5,8-12H2
InChIKeyOBUICWGIPBOJBH-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.62
Rot. Bonds3

About 3-(1,4-dioxaspiro[4.5]decan-6-yl)-2-phenylpropanenitrile

3-(1,4-dioxaspiro[4.5]decan-6-yl)-2-phenylpropanenitrile (PubChem CID 134881642) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(1,4-dioxaspiro[4.5]decan-6-yl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(1,4-dioxaspiro[4.5]decan-6-yl)-2-phenylpropanenitrile
PubChem CID134881642
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-(1,4-dioxaspiro[4.5]decan-6-yl)-2-phenylpropanenitrile
SMILESN#CC(CC1CCCCC12OCCO2)c1ccccc1
InChIInChI=1S/C17H21NO2/c18-13-15(14-6-2-1-3-7-14)12-16-8-4-5-9-17(16)19-10-11-20-17/h1-3,6-7,15-16H,4-5,8-12H2
InChIKeyOBUICWGIPBOJBH-UHFFFAOYSA-N
XLogP3.62
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.62
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)-2-phenylpropanenitrile?
The IUPAC name of 3-(1,4-dioxaspiro[4.5]decan-6-yl)-2-phenylpropanenitrile (CID 134881642) is 3-(1,4-dioxaspiro[4.5]decan-6-yl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(1,4-dioxaspiro[4.5]decan-6-yl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(1,4-dioxaspiro[4.5]decan-6-yl)-2-phenylpropanenitrile is N#CC(CC1CCCCC12OCCO2)c1ccccc1.
What is the InChIKey of 3-(1,4-dioxaspiro[4.5]decan-6-yl)-2-phenylpropanenitrile?
The InChIKey is OBUICWGIPBOJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c18-13-15(14-6-2-1-3-7-14)12-16-8-4-5-9-17(16)19-10-11-20-17/h1-3,6-7,15-16H,4-5,8-12H2.
What are the key properties of 3-(1,4-dioxaspiro[4.5]decan-6-yl)-2-phenylpropanenitrile?
3-(1,4-dioxaspiro[4.5]decan-6-yl)-2-phenylpropanenitrile has a molecular weight of 271.36 g/mol, XLogP of 3.62, 3 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)-2-phenylpropanenitrile is sourced from PubChem (CID 134881642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).