3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile

C15H18N2O2 — CID 79897939

IUPAC3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile
SMILESN#Cc1cccc(NC2CCOC3(CCOC3)C2)c1
InChIInChI=1S/C15H18N2O2/c16-10-12-2-1-3-13(8-12)17-14-4-6-19-15(9-14)5-7-18-11-15/h1-3,8,14,17H,4-7,9,11H2
InChIKeyQVYTUYJGEQFHMK-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.31
Rot. Bonds2

About 3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile

3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile (PubChem CID 79897939) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile.

Molecular Properties

Compound Name3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile
PubChem CID79897939
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile
SMILESN#Cc1cccc(NC2CCOC3(CCOC3)C2)c1
InChIInChI=1S/C15H18N2O2/c16-10-12-2-1-3-13(8-12)17-14-4-6-19-15(9-14)5-7-18-11-15/h1-3,8,14,17H,4-7,9,11H2
InChIKeyQVYTUYJGEQFHMK-UHFFFAOYSA-N
XLogP2.31
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile?
The IUPAC name of 3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile (CID 79897939) is 3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile.
What is the SMILES notation for 3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile?
The canonical SMILES for 3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile is N#Cc1cccc(NC2CCOC3(CCOC3)C2)c1.
What is the InChIKey of 3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile?
The InChIKey is QVYTUYJGEQFHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-10-12-2-1-3-13(8-12)17-14-4-6-19-15(9-14)5-7-18-11-15/h1-3,8,14,17H,4-7,9,11H2.
What are the key properties of 3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile?
3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dioxaspiro[4.5]decan-9-ylamino)benzonitrile is sourced from PubChem (CID 79897939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).