2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile

C11H14N2O4 — CID 86164788

IUPAC2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile
SMILESN#CCC1OCC2(CO1)COC(CC#N)OC2
InChIInChI=1S/C11H14N2O4/c12-3-1-9-14-5-11(6-15-9)7-16-10(2-4-13)17-8-11/h9-10H,1-2,5-8H2
InChIKeyGSYJYDJKNWNVRB-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.55
Rot. Bonds2

About 2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile

2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile (PubChem CID 86164788) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile
PubChem CID86164788
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile
SMILESN#CCC1OCC2(CO1)COC(CC#N)OC2
InChIInChI=1S/C11H14N2O4/c12-3-1-9-14-5-11(6-15-9)7-16-10(2-4-13)17-8-11/h9-10H,1-2,5-8H2
InChIKeyGSYJYDJKNWNVRB-UHFFFAOYSA-N
XLogP0.55
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile?
The IUPAC name of 2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile (CID 86164788) is 2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile.
What is the SMILES notation for 2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile?
The canonical SMILES for 2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile is N#CCC1OCC2(CO1)COC(CC#N)OC2.
What is the InChIKey of 2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile?
The InChIKey is GSYJYDJKNWNVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c12-3-1-9-14-5-11(6-15-9)7-16-10(2-4-13)17-8-11/h9-10H,1-2,5-8H2.
What are the key properties of 2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile?
2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile has a molecular weight of 238.24 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethyl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]acetonitrile is sourced from PubChem (CID 86164788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).