1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile

C13H14N4O2 — CID 86799264

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(C2CCC3(CC2)OCCO3)c1C#N
InChIInChI=1S/C13H14N4O2/c14-7-11-12(8-15)17(9-16-11)10-1-3-13(4-2-10)18-5-6-19-13/h9-10H,1-6H2
InChIKeyAAXKCJTZEFUMJT-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.48
Rot. Bonds1

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile

1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile (PubChem CID 86799264) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile
PubChem CID86799264
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(C2CCC3(CC2)OCCO3)c1C#N
InChIInChI=1S/C13H14N4O2/c14-7-11-12(8-15)17(9-16-11)10-1-3-13(4-2-10)18-5-6-19-13/h9-10H,1-6H2
InChIKeyAAXKCJTZEFUMJT-UHFFFAOYSA-N
XLogP1.48
TPSA83.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile (CID 86799264) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(C2CCC3(CC2)OCCO3)c1C#N.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile?
The InChIKey is AAXKCJTZEFUMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-7-11-12(8-15)17(9-16-11)10-1-3-13(4-2-10)18-5-6-19-13/h9-10H,1-6H2.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile?
1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-8-yl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 86799264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).