1-oxaspiro[2.5]octane-6-carbonitrile

C8H11NO — CID 86647904

IUPAC1-oxaspiro[2.5]octane-6-carbonitrile
SMILESN#CC1CCC2(CC1)CO2
InChIInChI=1S/C8H11NO/c9-5-7-1-3-8(4-2-7)6-10-8/h7H,1-4,6H2
InChIKeyGIAQFYGSQOLNPH-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.47
Rot. Bonds

About 1-oxaspiro[2.5]octane-6-carbonitrile

1-oxaspiro[2.5]octane-6-carbonitrile (PubChem CID 86647904) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-oxaspiro[2.5]octane-6-carbonitrile.

Molecular Properties

Compound Name1-oxaspiro[2.5]octane-6-carbonitrile
PubChem CID86647904
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-oxaspiro[2.5]octane-6-carbonitrile
SMILESN#CC1CCC2(CC1)CO2
InChIInChI=1S/C8H11NO/c9-5-7-1-3-8(4-2-7)6-10-8/h7H,1-4,6H2
InChIKeyGIAQFYGSQOLNPH-UHFFFAOYSA-N
XLogP1.47
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxaspiro[2.5]octane-6-carbonitrile?
The IUPAC name of 1-oxaspiro[2.5]octane-6-carbonitrile (CID 86647904) is 1-oxaspiro[2.5]octane-6-carbonitrile.
What is the SMILES notation for 1-oxaspiro[2.5]octane-6-carbonitrile?
The canonical SMILES for 1-oxaspiro[2.5]octane-6-carbonitrile is N#CC1CCC2(CC1)CO2.
What is the InChIKey of 1-oxaspiro[2.5]octane-6-carbonitrile?
The InChIKey is GIAQFYGSQOLNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c9-5-7-1-3-8(4-2-7)6-10-8/h7H,1-4,6H2.
What are the key properties of 1-oxaspiro[2.5]octane-6-carbonitrile?
1-oxaspiro[2.5]octane-6-carbonitrile has a molecular weight of 137.18 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxaspiro[2.5]octane-6-carbonitrile is sourced from PubChem (CID 86647904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).