2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile

C15H15N3O2 — CID 133498198

IUPAC2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1N1CCCC2(C1)OCCO2
InChIInChI=1S/C15H15N3O2/c16-9-12-3-1-4-13(10-17)14(12)18-6-2-5-15(11-18)19-7-8-20-15/h1,3-4H,2,5-8,11H2
InChIKeyAJQHVWIETFFDQC-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.77
Rot. Bonds1

About 2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile

2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile (PubChem CID 133498198) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile
PubChem CID133498198
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1N1CCCC2(C1)OCCO2
InChIInChI=1S/C15H15N3O2/c16-9-12-3-1-4-13(10-17)14(12)18-6-2-5-15(11-18)19-7-8-20-15/h1,3-4H,2,5-8,11H2
InChIKeyAJQHVWIETFFDQC-UHFFFAOYSA-N
XLogP1.77
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile (CID 133498198) is 2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1N1CCCC2(C1)OCCO2.
What is the InChIKey of 2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile?
The InChIKey is AJQHVWIETFFDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c16-9-12-3-1-4-13(10-17)14(12)18-6-2-5-15(11-18)19-7-8-20-15/h1,3-4H,2,5-8,11H2.
What are the key properties of 2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile?
2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile has a molecular weight of 269.30 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 133498198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).