1-oxaspiro[2.5]octane-2-carbonitrile

C8H11NO — CID 548939

IUPAC1-oxaspiro[2.5]octane-2-carbonitrile
SMILESN#CC1OC12CCCCC2
InChIInChI=1S/C8H11NO/c9-6-7-8(10-7)4-2-1-3-5-8/h7H,1-5H2
InChIKeyXHQXDTZBGXZOTI-UHFFFAOYSA-N
MW137.18 g/mol
LogP1.61
Rot. Bonds

About 1-oxaspiro[2.5]octane-2-carbonitrile

1-oxaspiro[2.5]octane-2-carbonitrile (PubChem CID 548939) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-oxaspiro[2.5]octane-2-carbonitrile.

Molecular Properties

Compound Name1-oxaspiro[2.5]octane-2-carbonitrile
PubChem CID548939
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-oxaspiro[2.5]octane-2-carbonitrile
SMILESN#CC1OC12CCCCC2
InChIInChI=1S/C8H11NO/c9-6-7-8(10-7)4-2-1-3-5-8/h7H,1-5H2
InChIKeyXHQXDTZBGXZOTI-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
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-2-carbonitrile?
The IUPAC name of 1-oxaspiro[2.5]octane-2-carbonitrile (CID 548939) is 1-oxaspiro[2.5]octane-2-carbonitrile.
What is the SMILES notation for 1-oxaspiro[2.5]octane-2-carbonitrile?
The canonical SMILES for 1-oxaspiro[2.5]octane-2-carbonitrile is N#CC1OC12CCCCC2.
What is the InChIKey of 1-oxaspiro[2.5]octane-2-carbonitrile?
The InChIKey is XHQXDTZBGXZOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c9-6-7-8(10-7)4-2-1-3-5-8/h7H,1-5H2.
What are the key properties of 1-oxaspiro[2.5]octane-2-carbonitrile?
1-oxaspiro[2.5]octane-2-carbonitrile has a molecular weight of 137.18 g/mol, XLogP of 1.61, 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-2-carbonitrile is sourced from PubChem (CID 548939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).