3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile

C16H19NO3 — CID 79905653

IUPAC3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile
SMILESN#Cc1cccc(OC2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C16H19NO3/c17-12-13-2-1-3-14(10-13)20-15-4-7-19-16(11-15)5-8-18-9-6-16/h1-3,10,15H,4-9,11H2
InChIKeyBAGYAUMWBAWEGL-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.67
Rot. Bonds2

About 3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile

3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile (PubChem CID 79905653) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile
PubChem CID79905653
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile
SMILESN#Cc1cccc(OC2CCOC3(CCOCC3)C2)c1
InChIInChI=1S/C16H19NO3/c17-12-13-2-1-3-14(10-13)20-15-4-7-19-16(11-15)5-8-18-9-6-16/h1-3,10,15H,4-9,11H2
InChIKeyBAGYAUMWBAWEGL-UHFFFAOYSA-N
XLogP2.67
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile
CID 79898675
[3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]methanol
CID 79894680
3-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]prop-2-yn-1-ol
CID 79910942
2-chloro-4-(2,6-dioxaspiro[4.5]decan-9-yloxy)benzonitrile
CID 102724034
8-(3-bromophenoxy)-5-oxaspiro[3.5]nonane
CID 79906398
3-(1-oxaspiro[5.5]undecan-4-yloxy)aniline
CID 79904555
3-amino-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzonitrile
CID 79905194
potassium trifluoro-[3-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]boranuide
CID 79900555
3-bromo-5-(1,9-dioxaspiro[5.5]undecan-4-yloxy)aniline
CID 103588032
4-(2-bromophenoxy)-1,9-dioxaspiro[5.5]undecane
CID 79905383
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-3-fluoroaniline
CID 104831207
3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile
CID 79897939

Frequently Asked Questions

What is the IUPAC name of 3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile?
The IUPAC name of 3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile (CID 79905653) is 3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile.
What is the SMILES notation for 3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile?
The canonical SMILES for 3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile is N#Cc1cccc(OC2CCOC3(CCOCC3)C2)c1.
What is the InChIKey of 3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile?
The InChIKey is BAGYAUMWBAWEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c17-12-13-2-1-3-14(10-13)20-15-4-7-19-16(11-15)5-8-18-9-6-16/h1-3,10,15H,4-9,11H2.
What are the key properties of 3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile?
3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile has a molecular weight of 273.33 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,9-dioxaspiro[5.5]undecan-4-yloxy)benzonitrile is sourced from PubChem (CID 79905653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).