2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile

C16H16N2O3 — CID 559339

IUPAC2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile
SMILESN#CC(C#N)(C1=CC(=O)CC1)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C16H16N2O3/c17-10-15(11-18,13-1-2-14(19)9-13)12-3-5-16(6-4-12)20-7-8-21-16/h3,9H,1-2,4-8H2
InChIKeyVDDWYZACXYPZAH-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.16
Rot. Bonds2

About 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile

2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile (PubChem CID 559339) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile.

Molecular Properties

Compound Name2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile
PubChem CID559339
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile
SMILESN#CC(C#N)(C1=CC(=O)CC1)C1=CCC2(CC1)OCCO2
InChIInChI=1S/C16H16N2O3/c17-10-15(11-18,13-1-2-14(19)9-13)12-3-5-16(6-4-12)20-7-8-21-16/h3,9H,1-2,4-8H2
InChIKeyVDDWYZACXYPZAH-UHFFFAOYSA-N
XLogP2.16
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile?
The IUPAC name of 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile (CID 559339) is 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile.
What is the SMILES notation for 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile?
The canonical SMILES for 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile is N#CC(C#N)(C1=CC(=O)CC1)C1=CCC2(CC1)OCCO2.
What is the InChIKey of 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile?
The InChIKey is VDDWYZACXYPZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-10-15(11-18,13-1-2-14(19)9-13)12-3-5-16(6-4-12)20-7-8-21-16/h3,9H,1-2,4-8H2.
What are the key properties of 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile?
2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile has a molecular weight of 284.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-(3-oxocyclopenten-1-yl)propanedinitrile is sourced from PubChem (CID 559339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).