1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile

C16H14N2O2 — CID 5057494

IUPAC1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile
SMILESN#CC1(C#N)C(C(=O)c2ccccc2)C12CCOCC2
InChIInChI=1S/C16H14N2O2/c17-10-16(11-18)14(15(16)6-8-20-9-7-15)13(19)12-4-2-1-3-5-12/h1-5,14H,6-9H2
InChIKeyPGUCRQQJARJRNZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.33
Rot. Bonds2

About 1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile

1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile (PubChem CID 5057494) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile.

Molecular Properties

Compound Name1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile
PubChem CID5057494
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile
SMILESN#CC1(C#N)C(C(=O)c2ccccc2)C12CCOCC2
InChIInChI=1S/C16H14N2O2/c17-10-16(11-18)14(15(16)6-8-20-9-7-15)13(19)12-4-2-1-3-5-12/h1-5,14H,6-9H2
InChIKeyPGUCRQQJARJRNZ-UHFFFAOYSA-N
XLogP2.33
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile?
The IUPAC name of 1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile (CID 5057494) is 1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile.
What is the SMILES notation for 1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile?
The canonical SMILES for 1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile is N#CC1(C#N)C(C(=O)c2ccccc2)C12CCOCC2.
What is the InChIKey of 1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile?
The InChIKey is PGUCRQQJARJRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c17-10-16(11-18)14(15(16)6-8-20-9-7-15)13(19)12-4-2-1-3-5-12/h1-5,14H,6-9H2.
What are the key properties of 1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile?
1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile has a molecular weight of 266.30 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-6-oxaspiro[2.5]octane-2,2-dicarbonitrile is sourced from PubChem (CID 5057494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).