1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile

C8H12N2O2 — CID 86678210

IUPAC1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile
SMILESN#CN1CCC2(CC1)OCCO2
InChIInChI=1S/C8H12N2O2/c9-7-10-3-1-8(2-4-10)11-5-6-12-8/h1-6H2
InChIKeyRDFXCEMNKKQGLY-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.31
Rot. Bonds

About 1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile

1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile (PubChem CID 86678210) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile
PubChem CID86678210
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile
SMILESN#CN1CCC2(CC1)OCCO2
InChIInChI=1S/C8H12N2O2/c9-7-10-3-1-8(2-4-10)11-5-6-12-8/h1-6H2
InChIKeyRDFXCEMNKKQGLY-UHFFFAOYSA-N
XLogP0.31
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile (CID 86678210) is 1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile is N#CN1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile?
The InChIKey is RDFXCEMNKKQGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c9-7-10-3-1-8(2-4-10)11-5-6-12-8/h1-6H2.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile?
1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile has a molecular weight of 168.20 g/mol, XLogP of 0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decane-8-carbonitrile is sourced from PubChem (CID 86678210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).