1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile

C16H13FN2O2 — CID 5117938

IUPAC1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile
SMILESN#CC1(C#N)C(C(=O)c2ccc(F)cc2)C12CCOCC2
InChIInChI=1S/C16H13FN2O2/c17-12-3-1-11(2-4-12)13(20)14-15(5-7-21-8-6-15)16(14,9-18)10-19/h1-4,14H,5-8H2
InChIKeyRCIXQIVRDHNLLK-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.47
Rot. Bonds2

About 1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile

1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile (PubChem CID 5117938) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile.

Molecular Properties

Compound Name1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile
PubChem CID5117938
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile
SMILESN#CC1(C#N)C(C(=O)c2ccc(F)cc2)C12CCOCC2
InChIInChI=1S/C16H13FN2O2/c17-12-3-1-11(2-4-12)13(20)14-15(5-7-21-8-6-15)16(14,9-18)10-19/h1-4,14H,5-8H2
InChIKeyRCIXQIVRDHNLLK-UHFFFAOYSA-N
XLogP2.47
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile?
The IUPAC name of 1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile (CID 5117938) is 1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile.
What is the SMILES notation for 1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile?
The canonical SMILES for 1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile is N#CC1(C#N)C(C(=O)c2ccc(F)cc2)C12CCOCC2.
What is the InChIKey of 1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile?
The InChIKey is RCIXQIVRDHNLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c17-12-3-1-11(2-4-12)13(20)14-15(5-7-21-8-6-15)16(14,9-18)10-19/h1-4,14H,5-8H2.
What are the key properties of 1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile?
1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile has a molecular weight of 284.29 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobenzoyl)-6-oxaspiro[2.5]octane-2,2-dicarbonitrile is sourced from PubChem (CID 5117938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).