2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile

C13H18N2O4 — CID 67925344

IUPAC2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile
SMILESCC(C#N)C1OCC2(CO1)COC(C(C)C#N)OC2
InChIInChI=1S/C13H18N2O4/c1-9(3-14)11-16-5-13(6-17-11)7-18-12(19-8-13)10(2)4-15/h9-12H,5-8H2,1-2H3
InChIKeyPYXMGKXMIQNVEH-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.04
Rot. Bonds2

About 2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile

2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile (PubChem CID 67925344) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile.

Molecular Properties

Compound Name2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile
PubChem CID67925344
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile
SMILESCC(C#N)C1OCC2(CO1)COC(C(C)C#N)OC2
InChIInChI=1S/C13H18N2O4/c1-9(3-14)11-16-5-13(6-17-11)7-18-12(19-8-13)10(2)4-15/h9-12H,5-8H2,1-2H3
InChIKeyPYXMGKXMIQNVEH-UHFFFAOYSA-N
XLogP1.04
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4,8,10-Tetraoxaspiro[5.5]undecane-3,9-dipropanenitrile
CID 76465
2-(Diethoxymethyl)-3,3-diethoxypropanenitrile
CID 20432772
4-Propoxy-1,3-dioxane-5-carbonitrile
CID 20477528
2-[3-(Cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile
CID 86164788
2,4,8,10-Tetraoxaspiro[5.5]undecane-3,9-dicarbonitrile
CID 89708975
3-[3-(1-Cyano-2-methylpropan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-3-methylbutanenitrile
CID 139995889
3-(2,4,8,10-Tetraoxaspiro[5.5]undecan-3-yl)propanenitrile
CID 172781411

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile?
The IUPAC name of 2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile (CID 67925344) is 2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile.
What is the SMILES notation for 2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile?
The canonical SMILES for 2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile is CC(C#N)C1OCC2(CO1)COC(C(C)C#N)OC2.
What is the InChIKey of 2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile?
The InChIKey is PYXMGKXMIQNVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(3-14)11-16-5-13(6-17-11)7-18-12(19-8-13)10(2)4-15/h9-12H,5-8H2,1-2H3.
What are the key properties of 2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile?
2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile has a molecular weight of 266.30 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-cyanoethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]propanenitrile is sourced from PubChem (CID 67925344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).